Immunoglobulin IgA FV Fragment Anti-Alpha1->6 Dextran 19.1.2 (Mus musculus) (2fvb.H: 2hfl.H 1f19.H 2fbj.H 2fvw.H [1mcp.H 2ig2.H 4fab.H 1fdl.H 3hfm.H 3fab.H 2ig2.L 2rhe 3fab.L]) (2fvb.L: 2hfl.L 2fbj.L 1rei.A 1f19.L 1fdl.L 1mcp.L 3hfm.L 4fab.L 2fvw.L [2mcg.1 2bjl.1 2rhe 2ig2.L 1mcw.W 3fab.L 3hfm.H]) 1fvb --- dimer (ab) - 2 chains [106 + 119]; non-experimental; similar to 2hfl 2fvb --- dimer (ab) - 2 chains [106 + 119]; non-experimental; energy minimized model; similar to 2hfl Immunoglobulin IgA FV Fragment Anti-Alpha 1->6 Dextran W3129 (Mus musculus) (2fvw.H: 2fbj.H 2ig2.H 2fvb.H 1mcp.H [2hfl.H 1f19.H 4fab.H 1fdl.H 3fab.H 3hfm.H]) (2fvw.L: 4fab.L 1mcp.L 1fdl.L 1rei.A 3hfm.L 2fbj.L 1f19.L [2fvb.L 2hfl.L 2mcg.1 2bjl.1 2ig2.L 1mcw.W 2rhe 3fab.L 2hfl.H]) 1fvw --- dimer (ab) - 2 chains [112 + 121]; non-experimental 2fvw --- dimer (ab) - 2 chains [112 + 121]; non-experimental; energy minimized model Immunoglobulin IgA(Kappa) Fab Fragment McPC603 (Mus musculus) (1mcp.H: 2fbj.H [4fab.H 2fvw.H 2ig2.H 2fvb.H 3hfm.H 2hfl.H 1fdl.H 1f19.H 3fab.H 2ig2.L 2mcg.1 2bjl.1 2hfl.L 2fbj.L 1fdl.L 3hfm.L 4fab.L]) (1mcp.L: 4fab.L 1fdl.L 3hfm.L 2fbj.L 2hfl.L 1f19.L 2fvw.L 1rei.A [1mcw.W 2ig2.L 2mcg.1 2bjl.1 2fvb.L 2rhe 3fab.L 2ig2.H 3fab.L 2ig2.H 3fab.H 3fab.H 2hfl.H 1fdl.H 1ige.A 1pfc 3hfm.H 1f19.H 4fab.H]) 1mcp 2.7 dimer (LH) - 2 chains given [220 + 222]; 1 sulfate and 138 waters 2mcp 3.1 dimer (LH) - 2 chains given [220 + 222]; 1 phosphocholine Immunoglobulin IgA(Kappa) Fab Fragment J539 (Mus musculus) (2fbj.H: 1mcp.H 2fvw.H 2ig2.H 2fvb.H [3fab.H 2hfl.H 1fdl.H 1f19.H 4fab.H 3hfm.H 2ig2.L 2hfl.L 3hfm.L 4fab.L]) (2fbj.L: 1mcp.L 1fdl.L 4fab.L 3hfm.L 2hfl.L 1f19.L 2fvb.L [2ig2.L 2mcg.1 2bjl.1 1mcw.W 1rei.A 2fvw.L 2rhe 3fab.L 2ig2.H 2hfl.H 3hfm.H 1ige.A 1pfc 4fab.H 3fab.H 1fdl.H 1f19.H 1mcp.H]) 2fbj 1.95 dimer (LH) - 2 chains given [213 + 220]; supersedes 1fbj; 4 NAGs, 1 fucose, 1 Zn++, and 375 waters Immunoglobulin IgG1 Fab Fragment (Homo sapiens) (2ig2.H: 3fab.H 2hfl.H 4fab.H 1f19.H 1fdl.H 1pfc 2fvw.H [2fbj.H 3hfm.H 1mcp.H 2fvb.H 1ige.A 2ig2.L 2mcg.1 2bjl.1 1mcw.W 3fab.L 1fdl.L 1f19.L 1f19.L 2fbj.L 3hfm.L 4fab.L 1mcp.L 2hfl.L 2hla.A]) (2ig2.L: 2bjl.1 2mcg.1 1mcw.W 3fab.L 2rhe [1f19.L 2fbj.L 2hfl.L 2hfl.L 1fdl.L 4fab.L 1mcp.L 3hfm.L 2ig2.H 1rei.A 2fvb.L 1ige.A 3fab.H 3hfm.H 1fdl.H 1pfc 2hfl.H 1mcp.H 1f19.H 4fab.H 2fvb.H 2fbj.H]) 2fb4 1.9 dimer (LH) - 2 chains given [216 + 229]; supersedes 1fb4; H chain is truncated from 2ig2; 105 waters 1fc1 2.9 dimer (a2) - 2 chains given [224]; 2 fucoses, 2 D-galactoses, 6 alpha-D-mannoses, and 8 N-acetyl-D-glucosamines; H chain only 1fc2 2.8 dimer (a2) + protein A, fragment B antigen - 2 chains given [224 + 58]; half of Ig given; 1 fucose, 1 D-galactose, 3 alpha-D-mannoses, 4 N-acetyl-D-glucosamines, and 1 sulfate; H chain only 2ig2 3.0 dimer (LH) - 2 chains given [216 + 455]; supersedes 1ig2; some of sequence & conformation is taken from 1fc1 Immunoglobulin IgG1(Kappa) Fab Fragment (Mus musculus & Gallus gallus) (1fdl.H: 2hfl.H 3hfm.H 3fab.H 4fab.H 2ig2.H 1f19.H [2fbj.H 1mcp.H 2fvw.H 2fvb.H 2mcg.1 2ig2.L 2bjl.1 3fab.L 1mcp.L 1mcw.W 1fdl.L 1pfc 2fbj.L 2hfl.L 1f19.L 2rhe]) (1fdl.L: 3hfm.L 1mcp.L 1f19.L 4fab.L 2fbj.L 2hfl.L [1rei.A 2fvb.L 2ig2.L 2mcg.1 1mcw.W 2bjl.1 2fvw.L 2rhe 3fab.L 2ig2.H 2hfl.H 3hfm.H 1fdl.H 1ige.A 1pfc 3fab.H 4fab.H 1f19.H 1mcp.H]) 1fdl 2.5 dimer (LH) + lysozyme antigen - 3 chains given [214, 218, + 129]; similar to 2hfl and 3hfm Immunoglobulin IgG1(Kappa) Fab Fragment Hy/Hel-10 (Mus musculus) (3hfm.H: 1fdl.H 2hfl.H 3fab.H 4fab.H 1f19.H [2ig2.H 1mcp.H 2fbj.H 2fvb.H 2fvw.H 2ig2.L 2fbj.L 2bjl.1 2mcg.1 3fab.L 1mcw.W 1fdl.L 1pfc 2hfl.L 1mcp.L 3hfm.L 2fvb.L 1f19.L]) (3hfm.L: 1fdl.L 1mcp.L 4fab.L 2fbj.L 1f19.L 2hfl.L 1rei.A 2fvb.L 2fvw.L [2ig2.L 1mcw.W 2mcg.1 2bjl.1 3fab.L 2rhe 2ig2.H 2hfl.H 1ige.A 1pfc 3fab.H 1f19.H 3hfm.H 2cd4 2fbj.H 1mcp.H]) 1hfm --- dimer (LH) - 2 chains [107 + 113]; non-experimental; chain L: 2 residues differ from 2hfm and 3hfm 2hfm --- dimer + antigen (LH + g) - 3 chains [107, 113, + 129]; non-experimental 3hfm 3.0 dimer (LH) + lysozyme antigen - 3 chains given [214, 215, + 129]; similar to 2hfl and 1fdl; 1 water Immunoglobulin IgG1 Fab Fragment Hy/Hel-5 (Mus musculus) (2hfl.H: 1f19.H 1fdl.H 4fab.H 3hfm.H 2fvb.H 2ig2.H 3fab.H [2fbj.H 2fvw.H 1mcp.H 3fab.L 1f19.L 2ig2.L 2fbj.L 1fdl.L 1mcp.L 3hfm.L 2mcg.1 2bjl.1 1mcw.W 1pfc 2hfl.L 4fab.L 2rhe 2fvw.L]) (2hfl.L: 2fbj.L 1fdl.L 3hfm.L 4fab.L 1mcp.L 1f19.L 2fvb.L [1mcw.W 2ig2.L 2mcg.1 2bjl.1 1rei.A 3fab.L 2rhe 2fvw.L 2ig2.H 2hfl.H 1ige.A 1pfc 3fab.H 3hfm.H 1f19.H 1fdl.H 2fbj.H 1mcp.H]) 2hfl 2.54 dimer (LH) + lysozyme antigen - 3 chains given [212, 213 + 129]; similar to 1fdl and 3hfm Immunoglobulin IgG2a(Kappa) Fab Fragment (Mus musculus) (4fab.H: 2hfl.H 1fdl.H 3hfm.H 1f19.H 2ig2.H [1mcp.H 3fab.H 2fbj.H 2fvw.H 2fvb.H 3fab.L 2bjl.1 2ig2.L 2mcg.1 1mcw.W 2fbj.L 1pfc 1f19.L 1fdl.L 1mcp.L 4fab.L] (4fab.L: 1mcp.L 3hfm.L 1fdl.L 2fbj.L 2hfl.L 1f19.L 2fvw.L [2ig2.L 2mcg.1 2bjl.1 2fvb.L 1mcw.W 1rei.A 3fab.L 2rhe 2ig2.H 3fab.H 1ige.A 1pfc 2hfl.H 1f19.H 4fab.H 2fbj.H 1mcp.H]) 4fab 2.7 dimer (LH) - 2 chains [219 + 216]; 1 fluorescein (antigen) and 1 2-methyl-2,4-pentanediol Immunoglobulin IgG2b(Kappa) Fab R19.9 (Mus musculus) (1f19.H: 2hfl.H 4fab.H 2ig2.H [2fvb.H 1fdl.H 3hfm.H 3fab.H 2fbj.H 2fvw.H 1mcp.H 3fab.L 1pfc 2ig2.L 2bjl.1 1mcw.W 2mcg.1 1mcp.L 4fab.L 1fdl.L 3hfm.L 2fbj.L 2hfl.L]) (1f19.L: 1fdl.L 3hfm.L 4fab.L 1mcp.L 2hfl.L 2fbj.L [1rei.A 2mcg.1 2fvb.L 2ig2.L 1mcw.W 2bjl.1 3fab.L 2fvw.L 2rhe 2ig2.H 2hfl.H 1ige.A 1pfc 4fab.H 3fab.H 1fdl.H 3hfm.H]) 1f19 2.8 dimer (LH) - 2 chains given [215 + 220]; similar to 3hfm Immunoglobulin IgG(Lambda) Fab New (Homo sapiens) (3fab.H: 2ig2 3hfm.H 1fdl.H [4fab.H 2hfl.H 1f19.H 2fbj.H 1mcp.H 2fvw.H 2fvb.H 2bjl.1 2ig2.L 2mcg.1 1mcw.W 1mcp.L 3fab.L 4fab.L 2hgl.L 2fbj.L 1fdl.L 3hfm.L 1f19.L 1pfc]) (3fab.L: 1mcw.W 2bjl.1 2ig2.L 2mcg.1 [1f19.L 2rhe 2hfl.L 2ig2.H 2hfl.H 1mcp.L 2fbj.L 1fdl.L 3hfm.L 4fab.L 1rei.A 2fvb.L 1ige.A 4fab.H 1pfc 2fvw.L 1fdl.H 3fab.H 1f19.H 3hfm.H]) 3fab 2.0 dimer (LH) - 2 chains given [208 + 220]; supersedes 2fab; similar to 3hfm Immunoglobulin IgG1 Fab' B13I2 (Mus musculus) (1igf.H: 1fdl.H 3hfm.H 2hfl.H 2ig2.H 4fab.H 1f19.H 2fvw.H [2fbj.H 3fab.H 2fvb.H 1mcp.H 1mcw.M 2mcg.1 3fab.L 2bjl.1 2ig2.L 1fdl.L 1mcw.W 1pfc 2hfl.L 2fbj.L 1mcp.L 3hfm.L 2fvb.L 1f19.L 4fab.L 1rei.L]) (1igf.L: 4fab.L 1mcp.L 1fdl.L 3hfm.L 2fbj.L 2hfl.L 1f19.L 2fvw.L [1mcw.M 2ig2.L 2mcg.1 2bjl.1 1mcw.W 1rei.A 2fvb.L 3fab.L 2rhe 2ig2.H 2hfl.H 3fab.H 1ige.A 1pfc 1mcp.H 1f19.H 4fab.H 2fbj.H]) 1igf 2.8 dimer (LH) - 4 chains given [219 + 221]; 1 NAG 2igf 2.8 dimer + peptide (LH + s) - 3 chains given [219 + 221 + 19]; 1 NAG; peptide is segment of 2mhr Immunoglobulin Fab Heterologous Light Chain Dimer (Homo sapiens) (1mcw.W: 2mcg.1 2ig2.L 2bjl.1 3fab.L [1f19.L 1mcp.L 2hfl.L 1fdl.L 2fbj.L 4fab.L 3hfm.L 2rhe 2ig2.H 1rei.A 1ige.A 2fvw.L 2fvb.L 1pfc 3fab.H 1fdl.H 2hfl.H 3hfm.H 4fab.H 1f19.H]) (1mcw.W: 2mcg.1 2ig2.L 2bjl.1 3fab.L [1f19.L 1mcp.L 2hfl.L 1fdl.L 2fbj.L 4fab.L 3hfm.L 2rhe 2ig2.H 1rei.A 1ige.A 2fvw.L 2fvb.L 1pfc 3fab.H 1fdl.H 2hfl.H 3hfm.H 4fab.H 1f19.H]) 1mcw 3.5 dimer (ab) - 2 chains given [216 + 216]; hybrid of Weir (H analog) & MCG (L analog) [2mcg]; chimera Immunoglobulin Fab Bence/Jones Protein (Homo sapiens) (2ig2.L 2bjl.1 3fab.L [2mcg.1 1mcw.W 1rei.A 2hfl.L 2fvb.L 1fdl.L 1f19.L 2fbj.L 1mcp.L 4fab.L 3hfm.L 2fvw.L 2fvb.H 2hfl.H 1fdl.H 3hfm.H 1f19.H]) 2rhe 1.6 dimer (a2) - 1 chain given [114]; lambda; variable domain; supersedes 1rhe; 186 waters Immunoglobulin Lambda Light Chain Dimer (Homo sapiens) (2mcg.1: 1mcw.W 2ig2.L 2bjl.1 3fab.L [1f19.L 2fbj.L 2hfl.L 1fdl.L 4fab.L 1mcp.L 2rhe 3hfm.L 1rei.A 2fvb.L 2ig2.H 3fvw.L 1ige.A 1fdl.H 1pfc 3fab.H 3hfm.H 2hfl.H 4fab.H 1mcp.H 1f19.H]) 2mcg 2.0 dimer (a2) - 2 chains given [216]; trigonal form (deionized water); supersedes 1mcg; 318 waters 3mcg 2.0 dimer (a2) - 2 chains given [216]; orthorhombic form (ammonium sulfate - high salt) Immunoglobulin Bence/Jones Protein Loc (Homo sapiens) (2bjl.1: 2ig2.L 2mcg.1 1mcw.W 3fab.L [2rhe 2fbj.L 1f19.L 2hfl.L 1fdl.L 4fab.L 1mcp.L 3hfm.L 1rei.A 2ig2.H 2fvb.L 2fvw.L 1ige.A 3fab.H 1pfc 1fdl.H 3hfm.H 2hfl.H 4fab.H 1mcp.H 1f19.H]) 1bjl 3.0 dimer (a2) - 2 chains given [217]; crystalized from ammonium sulfate; light chain dimer 2bjl 2.8 dimer (a2) - 2 chains given [217]; crystalized from distilled water; light chain dimer Immunoglobulin IgG(Kappa) Fab Bence/Jones REI (Homo sapiens) (1rei.A: 1f19.L 1fdl.L 3hfm.L 2fvb.L 1mcp.L 2fbj.L 4fab.L 2fvw.L 2hfl.L [2mcg.1 2bjl.1 2rhe 2ig2.L 1mcw.W 3fab.L]) 1rei 2.0 dimer (a2) - 2 chains given [107]; variable portion of protein; 53 waters Immunoglobulin IgG1 pFc' Fragment (Cavia porcellus) (2ig2.H [1ige.A 3fab.L 2bjl.1 1mcw.W 2ig2.L 2mcg.1 1f19.H 3hfm.H 2hfl.H 1mcp.L 4fab.L 1fdl.L 3hfm.L 2fbj.L 2hfl.L 1f19.L 1fdl.H 4fab.H 3fab.H]) 1pfc 3.125 dimer (a2) - 1 chain given [113] Immunoglobulin IgE Fc' Fragment (Homo sapiens) (1ige.A: [2ig2.H 1mcw.W 2ig2.L 2mcg.1 2bjl.1 1pfc 3fab.L 1mcp.L 4fab.L 1gdl.L 3hfm.L 2fbj.L 2hfl.L 1f19.L]) 1ige --- dimer (a2) - 2 chains [322]; non-experimental model; 2 fucoses, 2 D-galactoses, 6 alpha-D-mannoses, and 8 N-acetyl-D-glucosamines Insulin (Bos taurus) Insulin is produced & stored as a hexamer of dimers, but it is active as a dimer. (2ins.A: 4ins.A 1gf2 1gf1) (2ins.B: 4ins.B [1gf1 1gf2]) 2ins 2.5 dodecamer (6ab) - 4 chains given [21 + 29]; Des-Phe B1; 2 Zn++s and 184 waters Insulin (Sus scrofa) Insulin is produced & stored as a hexamer of dimers, but it is active as a dimer. (4ins.A: 2ins.A 1gf2 1gf1) (4ins.B: 2ins.B 1gf1 1gf2) 3ins 1.5 dodecamer (6ab) - 4 chains given [21 + 30]; joint x-ray & neutron scattering; Hs; 2 Zn++s and 325 deuterated waters 4ins 1.5 dodecamer - 4 chains given [21 + 30]; supersedes 1ins; 2 Zn++s and 350 waters 9ins 1.7 dodecamer (6ab) - 2 chains given [21 + 30]; cubic crystal form; 81 waters Insulin-like Growth Factor I (Somatomedin) (Homo sapiens) (1gf2 [2ins.A 4ins.A 2ins.B 4ins.B]) 1gf1 --- monomer? - 1 chain [70]; non-experimental model Insulin-like Growth Factor II (Somatomedin) (Homo sapiens) (1gf1 [2ins.B 4ins.B 2ins.A 4ins.A]) 1gf2 --- monomer? - 1 chain [67]; non-experimental model Interferon Gamma (Homo sapiens) ([1rig]) 1hig 3.5 CA monomer? - 4 chains given [138]; preliminary model Interferon Gamma (Oryctolagus cuniculus) ([1hig.A]) 1rig 2.7 CA monomer? [115] Interleukin-1 Beta (Homo sapiens) (---) 21bi 2.0 monomer? [153]; C71A mutant 31bi 2.0 monomer? [153]; C71S mutant 41bi 2.9 monomer? [153]; C8A mutant 1i1b 2.0 monomer [153]; 83 waters; diff struct by diff group 2i1b 2.0 monomer [153]; 168 waters; diff struct by diff group 4i1b 2.0 monomer [153]; 91 waters; diff struct by diff group 5i1b 2.1 monomer [153]; 100 waters; diff struct by diff group Interleukin-1 Beta (Mus musculus) 1mib 2.8 monomer? [152]; 36 waters; pre-release file 8i1b 2.4 monomer? [146]; 86 waters; pre-release file Interleukin-8 Beta (Homo sapiens) (---) 1il8 NMR dimer (a2) - 2 chains given [72]; energy minimized average 2il8 NMR dimer (a2) - 60 chains given [72]; simulated annealing Intestinal Fatty Acid Binding Protein (Rattus rattus) (---) 1ifb 1.96 monomer [131]; apo; 52 waters 2ifb 2.0 monomer [131]; holo; 1 palmitic acid and 61 waters Iota Carrageenan (Rhodophycae) 1car 3.0 monomer? - 2 chains given [6]; polysaccharide; NOT PROTEIN Isocitrate Dehydrogenase (Escherichia coli) (---) 3icd 2.5 dimer (a2) - 1 chain given [416]; 108 waters 4icd 2.5 dimer (a2) - 1 chain given [416]; 1 phosphate bonded to S113 and 143 waters 5icd 2.5 dimer (a2) - 1 chain given [416]; 1 Mg++, 1 isocitrate, and 64 waters 6icd 2.8 dimer (a2) - 1 chain given [416]; S113D mutant; 1 water 7icd 2.4 dimer (a2) - 1 chain given [416]; S113E mutant; 66 waters 8icd 2.5 dimer (a2) - 1 chain given [416]; S113E mutant; 1 Mg++, 1 isocitrate, and 64 waters 9icd 2.5 dimer (a2) - 1 chain given [416]; 1 NADP+ and 101 waters Kallikrein A (Sus scrofa) (2pka.A: 1ton [1tgn 1trm.A 2cp1 3rp2.A 1hf1 3est 2cga.A]) (2pka.B: 1ton [1trm.A 1tgn 1hf1 1hne.E 3rp2.A 2cga.A 2cp1 3est]) 2kai 2.5 monomer (cleaved - 2 subunit names) + inhibitor BPTI - 3 chains given [80 + 152 + 58]; 10 waters 2pka 2.05 monomer (cleaved - 2 subunit names) - 4 chains given [80 + 152]; 1 benzamidine and 85 waters Keratan Sulfate (Bos taurus) 1kes 3.0 polysaccharide; NOT PROTEIN; 1 chain [4] 2-Keto-3-Deoxy-6-Phosphogluconate Aldolase (Pseudomona putida) 1kga 3.5 CA trimer (a3) - 1 chain given [219]; all residues UNK L7/L12 50S Ribosomal Protein (Escherichia coli, MRE 600) (---) 1ctf 1.7 "monomer" - 1 chain given [74]; whole protein is a dimer, but N terminus is thought to be required; C terminal domain only; 1 sulfate and 62 waters Alpha Lactalbumin (Papio cynocephalus) ([1lzt 2lz2 1lz1]) 1alc 1.7 monomer [123]; sequence deduced from x-ray; 1 Ca++ and 150 waters Beta Lactamase (Bacillus lichenformis 749/C) ([3blm]) 2blm 2.0 CA monomer - 2 chains given [266] Beta Lactamase (Staphylococcus aureus PC1) ([2blm.A]) 3blm 2.0 monomer - 1 chain given [257]; supersedes 1blm; 207 waters L-Lactate Dehydrogenase (Bacillus stearothermophilus) (1llc [2ldx 5ldh 6ldh 3ldh]) 1ldb 2.8 tetramer (a4) - 1 chain given [317]; apo; 2 sulfates and 1 water 2ldb 3.0 tetramer (a4) - 1 chain given [317]; 1 NAD, 1 D-fructose- 1,6-bisphosphate, 2 sulfates, and 50 waters L-Lactate Dehydrogenase (Lactobacillus casei) (1ldb [2ldx 5ldh 6ldh 3ldh]) 1llc 3.0 tetramer (a4) - 1 chain given [325]; complex with CO2; 1 D-fructose-1,6-bisphosphate and 1 sulfate Lactate Dehydrogenase (Mus musculus) (5ldh 1ldm 3ldh [1ldb 1llc]) 2ldx 2.96 tetramer (a4) - 1 chain given [331]; isoenzyme C4; apo; supersedes 1ldx; 31 waters; difficult to make tetramer which looks correct Lactate Dehydrogenase (Squalus acanthias) (1ldm 5ldh 2ldx [1ldb 1llc]) 3ldh 3.0 tetramer (a4) - 1 chain given [330]; M4; 1 NAD and 1 pyruvate; sequence is substantially different from all others in this entry 6ldh 2.0 tetramer (a4) - 1 chain given [330]; M4; apo; supersedes 4ldh; 2 sulfates and 286 waters; difficult to make tetramer which looks correct 8ldh 2.8 tetramer (a4) - 1 chain given [330]; M4; apo; 2 citrates and 281 waters 1ldm 2.1 tetramer (a4) - 1 chain given [329]; M4; no ACE at N terminus; 1 NAD, 2 oxamates, and 245 waters Lactate Dehydrogenase (Sus scrofa) (2ldx 1ldm 3ldh [1ldb 1llc 4mdh.A]) 5ldh 2.7 tetramer (a4) - 1 chain given [334]; H4; 1 S-Lac-NAD+ cofactor and 1 citrate; difficult to make complete tetramer Lambda Repressor (Phage lambda) (---) 1lrd 2.5 dimer + operator dsDNA (a2 + d2) - 4 chains given [92 + 20] 1lrp 3.2 CA dimer (a2) - 1 chain given [92]; N-terminal domain 1lmb 1.8 dimer + operator dsDNA (a2 + d2) - 4 chains given [20 + 92]; pre-release file Lectin (Pisum sativum) (2ltn.A: [2cna]) (2ltn.B: 2cna) 2ltn 1.7 tetramer (a2b2) - 4 chains given [181 + 52]; 2 Ca++s, 2 Mn++s, and 294 waters Leghemoglobin (Lupinus luteus l) (---) For these entries, the 1s & 2s of a pair were refined in diff. manners. 1lh1 2.0 monomer [153]; supersedes 1hbl; 1 protoporphyrin IX with Fe+++ and 1 acetate-; 69 waters 2lh1 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 acetate-; 69 waters 1lh2 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand HOH; 67 waters 2lh2 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand HOH; 67 waters 1lh3 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand CN; 66 waters 2lh3 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand CN; 66 waters 1lh4 2.0 monomer [153]; deoxy; 1 protoporphyrin IX with Fe++, 1 ligand HOH, and 67 waters 2lh4 2.0 monomer [153]; deoxy; 1 protoporphyrin IX with Fe++, 1 ligand HOH, and 67 waters 1lh5 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand F; 67 waters 2lh5 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand F; 67 waters 1lh6 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand nicotinate-; 65 waters 2lh6 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++ and 1 ligand nicotinate-; 65 waters 1lh7 2.0 monomer [153]; 1 protoporphyrin IX with Fe++ and 1 ligand nitrosobenzene; 64 waters 2lh7 2.0 monomer [153]; 1 protoporphyrin IX with Fe++ and 1 ligand nitrosobenzene; 64 waters Leucine Aminopeptidase (Bos taurus) (---) 1lap 2.7 hexamer (a6) - 1 chain given [488]; 2 Zns; Hs Leucine Binding Protein (Escherichia coli, strain K12) (2liv) 2lbp 2.4 monomer [346]; similar to 2liv; 91 waters Leucine/Isoleucine/Valine Binding Protein (Escherichia coli) (2lbp) 2liv 2.4 monomer [344]; similar to 2lbp; 121 waters Lysozyme (Gallus Gallus) (2lz2 1lz1 [1alc]) DUP1fdl 2.5 monomer + antibody dimer (LH) - 3 chains given [129, 214, + 218] 1lym 2.5 monomer - 2 chains given [129] 2lym 2.0 monomer [129]; 1 atm; 1.4 M NaCl; 151 waters 3lym 2.0 monomer [129]; 1000 atm; 1.4 M NaCl; 163 waters 4lym 2.1 monomer [129]; "low humidity" form?; 157 waters 1lyz 2.0 monomer [129]; unrefined coordinates; 97 waters 2lyz 2.0 monomer [129]; after refinement 1; 97 waters 3lyz 2.0 monomer [129]; different refinement; 97 waters 4lyz 2.0 monomer [129]; different refinement; 97 waters 5lyz 2.0 monomer [129]; different refinement; 97 waters 6lyz 2.0 monomer [129]; different refinement; 97 waters 7lyz 2.5 monomer [129]; triclinic 8lyz 2.5 monomer [129]; iodine inactivated 9lyz 2.5 substrate only [NAM-NAG-NAM] 1lzh 6.0 CA monomer - 2 chains given [129]; monoclinic 2lzh 6.0 CA monomer [129]; orthorhombic 1lzt 1.97 monomer [129]; diff refinement from 2lzt; 220 waters 2lzt 1.97 monomer [129]; diff refinement from 1lzt; 5 nitrates and 249 waters Lysozyme (Homo sapiens) (2lz2 1lzt [1alc]) 1lz1 1.5 monomer [130] 1lhm 1.8 monomer? [130]; C77A and C95A mutant; 101 waters 2lhm 1.8 monomer? [130]; Q86D and A92D mutant; apo; experimentally introduced Ca binding site; 142 waters 3lhm 1.8 monomer? [130]; Q86D and A92D mutant; holo; experimentally introduced Ca binding site; 1 Ca and 109 waters Lysozyme (Meleagris gallopavo) (1lzt 1lz1 [1alc]) 1lz2 2.8 CA monomer [129]; similar to Gallus, but not identical; 5 residues differ from 2lz2 2lz2 2.2 monomer [129]; difficulty obtaining original literature; 111 waters Lysozyme (Phage T4) (---) 1lyd 2.0 monomer [164]; synthetic coding; 82 waters 2lzm 1.7 monomer [164]; supersedes 1lzm; 118 waters 3lzm 1.7 monomer [164]; same as 2lzm, but better refinement; use as basis for comparison of 1lxx mutants; 152 waters 1l01 - 1l95 mutants and derivatives of T4 lysozyme; some are pre-release files Cytoplasmic Malate Dehydrogenase (Sus scrofa) ([5ldh]) 4mdh 2.5 dimer (a2) - 2 chains given [334]; supersedes 2mdh; 2 NADs, 2 sulfates, and 471 waters Mannose Binding Protein A (Rattus rattus) (---) 1msb 2.3 dimer (a2) - 2 chains given [115]; lectin domain; represents residues 107 - 221 of full protein; 4 Holmium ions and 57 waters Melittin (Apis mellifera) (---) 2mlt 2.0 tetramer (a4) - 2 chains given [27]; supersedes 1mlt; C termini amides; 2 sulfates and 23 waters; difficult to make complete tetramer Mengo Encephalomyocarditis Virus Coat Protein (Mengo virus) (2mev.1: ---) (2mev.2: [1r1a.2 2plv.2 4rhv.2]) (2mev.3: [1r1a.3 2plv.3 4rhv.3]) (2mev.4: ---) 2mev 3.0 240mer (60abcd) - 4 chains given [277, 256, 231, + 70]; super- sedes 1mev; 1 phosphate and 233 waters Mesentericopeptidase (Bacillus mesentericus) 1mee 2.0 monomer + Eglin-C inhibitor - 2 chains given [275 + 64]; pre-release file CD-7 Metallothionein-2 (Homo sapiens) (1mhu: 1mrb 1mrt [2mrb]) (2mhu: 2mrt 2mrb) 1mhu NMR alpha domain [31]; 4 Cds 2mhu NMR beta domain [30]; 3 Cds CD-7 Metallothionein-2A (Oryctolagus cuniculus) (1mrb: 1mhu 1mrt 2mrb) (2mrb: 2mhu 2mrt [1tab.I 1mhu 1mrb 1mrt]) 1mrb NMR alpha domain [31]; 4 Cds; typos in file: SENSITIV, CACIUM, SEQRES # = 62 [should be 31] 2mrb NMR beta domain [31] (file says 62, but only lists 31); 3 Cds CD-7 Metallothionein-2 (Rattus rattus) (1mrt: 1mhu 1mrb 2mrb 1fdx) (2mrt: 2mhu 2mrb [1tab.I]) 1mrt NMR alpha domain [31]; 4 Cds 2mrt NMR beta domain [30]; 3 Cds Methylamine Dehydrogenase (Thiobacillus versutus) (A: ---; B: ---) 1mad 2.25 CA tetramer (a2b2) - 2 chains given [121 + 370]; seq is deduced from x-ray data; cofactor - pyrrolo-quinoline quinone or derivative Monellin (Dioscoreophyllum cumminsii Diels) (A: ---; B: ---) 1mon 2.75 CA dimer (ab) - 8 chains given [44 + 50] Monocyte Chemoattractant and Activating Protein (Homo sapiens) (1il8.A) 1mca --- dimer? (a2) - 2 chains given [73]; non-experimental; modeled after interleukin-8; Muconolactone Isomerase (Pseudomonas putida) (---) 1mli 3.3 CA decamer (a10) - 1 chain given [96] Cis,Cis Muconate Cycloisomerase (Pseudomonas putida) (---) 1mle 2.5 CA monomer [374]; 1 Mn Murein Lipoprotein (Escherichia coli) (---) 1mlp --- dimer? (a2) - 2 chains [58]; non-experimental C-Myb Proto-Oncogene (Gallus domesticus) 1pom --- monomer? [51]; dna binding domain, repeat3; non-experimental; pre-release file Myeloblastosis Associated Viral Protease (Myeloblastosis Associated Virus) (2rsp.A) 1mvp 2.2 dimer (a2) - 2 chains [124]; 133 waters; res 82 V vs. L in 2rsp, otherwise identical 2mvp --- dimer (a2) + substrate - 3 chains [124 + 10]; non-experimental model based on 1mvp and 4hvp Myoglobin (Aplysia limacina) ([2lhb 2sdh.A]) 1mba 1.6 monomer [147]; met; 1 protoporphyrin IX with Fe+++ and 108 waters 2mba 2.0 monomer [147]; 1 protoporphyrin IX with Fe+++ and azide and 106 waters 3mba 2.0 monomer [147]; 1 fluoride, 1 protoporphyrin IX with Fe+++, and 106 waters 4mba 2.0 monomer [147]; 1 protoporphyrin IX with Fe+++ and imidazole and 107 waters 5mba 1.9 monomer [147]; met; 1 protoporphyrin IX with Fe+++ and azide and 126 waters; pre-release file Myoglobin (Homo sapiens) 2mm1 2.8 monomer? [153]; K45R and C110A mutant; 1 protoporphyrin IX with Fe and 7 waters; pre-release file Myoglobin (Phoca vitulina) (1pmb.A 1mbd [2lhb 2hhb.A 1fdh.G]) 1mbs 2.5 monomer [153]; similar to Physeter; unusual space group A 2; 1 protoporphyrin IX with Fe+++ Myoglobin (Physeter catodon) (1pmb.A 1mbs [2lhb 2hhb.A 1fdh.G 1hds.A 2mhb.A 2sdh.A]) 2mb5 1.8 monomer [153]; neutron study - Hs; supersedes 1mb5; 1 proto- porphyrin IX with Fe++ and CO, 5 ammoniums, 1 sulfate, and 267 deuterated waters 1mbc 1.5 monomer [153]; FeII; carbonmonoxy; 260K; 1 protoporphyrin IX with Fe++ and CO, 1 sulfate, and 137 waters 1mbd 1.4 monomer [153]; deoxy; pH 8.4; 1 protoporphyrin IX with Fe++, 1 sulfate, and 388 waters 1mbi 2.0 monomer [153]; 1 protoporphyrin IX with Fe+++; complex with 1 imidazole, 1 sulfate ion, and 119 waters 1mbn 2.0 monomer [153]; ferric; met 4mbn 2.0 monomer [153]; met; supersedes 2mbn; 1 protoporphyrin IX with Fe+++ and water, 2 sulfates, and 120 waters 5mbn 2.0 monomer [153]; deoxy; supersedes 3mbn; 1 protoporphyrin IX with Fe++, 1 sulfate, and 120 waters 1mbo 1.6 monomer [153]; oxy; pH 8.4; 1 protoporphyrin IX with Fe++ and O2, 1 sulfate, and 334 waters 1mbw 1.9 monomer [154]; met; X0M & D122N mutant; 1 protoporphyrin IX with Fe+++ and H2O; 1 sulfate ion, and 117 waters Myoglobin (Sus scrofa) (1mbs 1mbd [2lhb 2hhb.A 1fdh.G 2mhb.A 1hds.A 1hds.B 2hhb.B 2mhb.B]) 1pmb 2.5 monomer - 2 chains given [153]; aquo met; 2 protoporphyrin IXs with Fe+++ and 57 waters Myohemerythrin (Themiste zostericola) ([1hrb 2hmq.A]) 2mhr 1.7/1.3 monomer [118]; Hs; 1 Fe+++O--, 1 azide, and 3 sulfates Neurophysin II (Bos taurus) (---) 1bn2 2.8 CA monomer + dipeptide (4a + 5p) - 9 chains given [95 + 2]; 5 p-iodo-phe-tyr peptides Neuraminidase Sialidase (Influenza virus - strain B, Beijing 1/87) 1nsb 2.2 dimer? (a2) - 2 chains given [390]; 2 NAGs, 3 Ca++s, 1332 waters; pre-release file Neurotoxin I (Stichodactyla helianthus) ([1atx]) 1sh1 NMR monomer [48]; energy minimized average structure; pH 5.0; 300K 2sh1 NMR monomer - 8 models included [48]; pH 5.0; 300K Nitrite Reductase (Achromobacter cycloclastes) (---) 1nrd 2.3 CA monomer? [333]; 2 Cus and 1 water Oncomodulin (Rattus norvegicus) ([5cpv 1pal 3cln 1tnc 5tnc 4tnc]) 1omd 1.85 monomer [108]; Ca++s and 87 waters Ovalbumin (Gallus domesticus) ([7api.A]) 1ova 1.95 tetramer? (a4) - 4 chains given [386]; 3 residues phosphorylated; 4 NAGs, 1 Ca, and 678 waters Ovomucoid Third Domain (Coturnix coturnix japonica) (2ovo 1cho.I 2bus [1tgs.I]) 1ovo 1.9 monomer, but crystallographically an octamer (a8) - 4 chains given [56]; part of protein; 46 waters Ovomucoid Third Domain (Meleagris gallopavo) (2ovo 1ovo.A 2bus [1tgs]) DUP1cho 1.8 ovomucoid inhibitor + proteinase - 2 chains given [56 + 245]; 221 waters DUP3sgb 1.8 ovomucoid inhibitor + proteinase - 2 chains [56 + 185]; super- sedes 2sgb; numbering has gaps; 182 waters Ovomucoid Third Domain (Lophura nycthemera) (1cho.I 1ovo.A 2bus [1tgs.I]) 2ovo 1.5 monomer [56]; part of protein; 31 waters 1-Beta-Mercaptopropionate Oxytocin (synthetic) (---) 1xy1 1.04 monomer - 2 chains given [8]; wet form; Hs; N termini - beta-mercaptopropionates; C termini - amides; 13 waters 1xy2 1.20 monomer [8]; dry form; Hs; N terminus - beta-mercapto- propionate; C terminus - amides; 7 waters Avian Pancreatic Polypeptide (Meleagris gallopavo) (---) 1ppt 1.37 dimer (a2) - 1 chain given [36]; Zn++; difficult to make complete dimer Porcine Pancreatic Secretory Trypsin Inhibitor (Sus scrofa) ([1ovo.A 2ovo 2bus 1cho.I]) DUP1tgs 1.8 monomer + trypsinogen protease - 2 chains [56 + 229]; 1 Ca++, 1 sulfate, and 152 waters Human Pancreatic Secretory Trypsin Inhibitor (Homo sapiens, transduced in Escherichia coli) DUP1cgi 2.3 inhibitor + chymotrypsinogen - 2 chains given [245 + 56]; variant 3; 52 waters; pre-release file DUP1cgj 2.3 inhibitor + chymotrypsinogen - 2 chains given [245 + 56]; variant 4; 56 waters; pre-release file Papain (Carica papaya) ([2act]) 1pad 2.8 monomer [212]; acetyl-ala-ala-phe-alm derivative of C25; super- sedes 2pap; based on 8pap; 32 waters 2pad 2.8 monomer [212]; cysteinyl derivative of C25; based on 8pap; supersedes 3pap; 30 waters 4pad 2.8 monomer [212]; tosyl-methylenyllysyl derivative of C25; based on 8pap; supersedes 5pap; 30 waters 5pad 2.8 monomer + benzoyloxy-gly-phe-gly-methylene inhibitor - 2 chains [212 + 4]; based on 8pap; supersedes 6pap; 30 waters 6pad 2.8 monomer + benxyloxycarbonyl-phenylalanyl-methylenylalanyl inhibitor - 2 chains [212 + 3]; based on 8pap; supersedes 7pap; 30 waters 9pap 1.65 monomer [212]; supersedes 3pad; Cys-25 oxidized; 29 methanols and 195 waters 1ppd 2.0 monomer [212]; 2-Hydroxyethylthiopapain; C25 inhibited with bound 2-mercaptoethanol; 211 waters PAPd Chaperone Protein (Escherichia coli) (---) 3dpa 2.5 CA monomer [218] Parvalbumin (Esox Lucius) (5cpv [1omd 4tnc 5tnc 3cln 1tnc]) 1pal 1.65 monomer [108]; pI 4.10; 2 Ca++s, 1 ammonium ion, and 64 waters 2pal 1.8 monomer [108]; pI 4.10; 3 Mn++s and 62 waters 3pal 2.4 monomer [108]; pI 4.10; 2 Ca++s, 1 Mg++, and 95 waters 4pal 1.8 monomer [108]; pI 4.10; 2 Mg++s, 1 Ca++, and 88 waters Parvalbumin Alpha (Triakis semifasciata) 5pal 1.54 monomer [109]; 2 Ca++s and 92 waters; pre-release file Pepsin (Sus scrofa) (1psg 4cms [2apr 4ape 3app]) Sequence is the same as pepsinogen, minus the leader peptide. 3pep 2.3 monomer [326]; 2 ethanols and 206 waters 4pep 1.8 monomer [326]; supersedes 1pep; 1 phosphate and 187 waters 5pep 2.34 monomer [326]; supersedes 2pep; 371 waters; 2 residues differ from 3pep, 4pep, and 1psg Pepsinogen (Sus scrofa) (4pep 4cms [2apr 4ape 3app]) Sequence is the same as pepsin, plus the leader peptide. 1psg 1.65 monomer [370]; propeptide residues labelled 1P - 44P; may be dimer in crystal; difficulty obtaining original literature -- citation should read: Hartsuck and Remington (1988) 18th Linderstrom-Lang Conference Proceedings p. 28; 180 waters Phaseolin (Phaseolus vulgaris) (---) 1phs 3.0 CA dodecamer? (4[abc]) - 3 chains given [397]; crystallizes as tetramer of trimers Phosphocarrier III GLC Fast (Escherichia coli) 1f3g 2.1 monomer? [151]; 22 waters; pre-release file Phosphofructokinase (Bacillus stearothermophilus) (1pfk.A) 3pfk 2.4 tetramer (a4) - 1 chain given [319]; unliganded; 10 incomplete sidechains; 2 phosphates and 91 waters 4pfk 2.4 tetramer (a4) - 1 chain given [319]; 1 fructose-6-phosphate, 2 ADPs, 2 Mg++s, and 70 waters; 3 incomplete sidechains 5pfk 7.0 CA tetramer (a4) - 1 chain given [319]; inhibitor 2-phosphoglycolate Phosphofructokinase (Escherichia coli) (4pfk) 1pfk 2.4 tetramer (a4) - 2 chains given [320]; 2 fructose-1,6-bisphos- phates, 4 ADPs, 4 Mg++s and 277 waters 2pfk 2.4 tetramer (a4) - 4 chains given, but 2 are part of one tetramer & the other two are part of another [320]; unliganded; 347 waters 6-Phosphogluconate Dehydrogenase (Ovis orientalis aries) 1pgd 2.5 monomer? [482]; 1 sulfate and 61 waters; pre-release Phosphoglycerate Kinase (Equus caballus) 2pgk 3.0 monomer? [407]; all residues UNK Phosphoglycerate Kinase (Saccharomyces cerevisiae) (---) 3pgk 2.5 monomer [416]; supersedes 1pgk; 1 ATP, 1 Mg++, and 1 3-phospho- glycerate Phosphoglycerate Mutase (Saccharomyces cerevisiae) (---) 3pgm 2.8 tetramer (a4) - 1 chain given [241]; supersedes 1pgm; 1 3-phosphoglycerate and 2 sulfates Phospholipase A2 (Bos taurus l.) (4p2p [1pp2.L]) 1bp2 1.7 monomer [123]; 1 Ca++, 2 2-methyl-2,4-pentanediols, 106 waters 2bp2 3.0 monomer [130]; zymogen, with 7 res leader; coordinates for the leader peptide are not included 3bp2 2.1 monomer [123]; transaminated; 1 Ca++, 1 pyruvoyl group, and 4bp2 1.6 monomer [130]; zymogen, with 4 res leader, not seen in density; 1 Ca++, 2 2-methyl-2,4-pentanediols, and 60 waters Phospholipase A2 (Crotalus atrox) ([4bp2 4p2p]) 1pp2 2.5 dimer (a2) - 2 chains given [122]; 137 waters Phospholipase A2 (Sus Scrofa) (4bp2 [1pp2.L]) 1p2p 2.6 monomer? [124]; 2 Ca++s and 5 waters 3p2p 2.1 dimer (a2) - 2 chains given [119]; D59S, S60G, DEL(62- 66), & N67Y mutant; 3 Ca++s and 205 waters 4p2p 2.4 monomer? [124]; independent refinement of 1p2p data; 2 Ca++s and 8 waters 5p2p 2.4 dimer (a2) - 2 chains given [119]; W3F, L31W ,D59S, S60G, DEL(62-66), N67Y mutant; 3 Ca++s, 2 R-dodecanoyl-amino-hexanol- phosphoglycols, and 126 waters Photoactive Yellow Protein (Ectothiorhodospira halophila) (---) 1phy 2.4 CA monomer? - 1 chain [126] Photosynthetic Reaction Center (Rhodopseudomonas viridis) (1prc.C: ---) (1prc.H: ---) (1prc.L: [1prc.M]) (1prc.M: [1prc.L]) 1prc 2.3 tetramer (abcd) - 4 chains given [336, 273, 323, + 259]; membrane protein - solvent accessibility will need to be re- interpreted; 4 bacteriochlorophyll Bs, 2 bacteriopheophytin Bs, 1 Fe++, 1 menaquinone-7, 4 protoporphyrin IXs with Fe++, 1 dihydroneurosporene, 1 ubiquinone-1, 2 lauryl dimethylamine- oxides, 7 sulfates, and 201 waters Tissue Plasminogen Activator - Kringle 2 (Homo sapiens) 1tpk 2.4 trimer? (a3) - 3 chains given [88]; 3 Cl's and 91 waters; pre-release file Plasminogen Kringle 4 (Homo sapiens) 1pk4 1.9 monomer [80]; 1 sulfate and 96 waters; pre-release file 2pk4 2.25 monomer [80]; 1 epsilon-aminocaproic acid, 1 sulfate and 106 waters; pre-release file Plastocyanin (Enteromorpha prolifera) (1pcy [1paz]) 7pcy 1.8 monomer [98]; Hs included; 1 Cu and 105 waters Plastocyanin (Populus nigra variant italica) (7pcy) 1pcy 1.6 monomer [99]; pH 6.0; 1 Cu++ and 44 waters 2pcy 1.8 monomer [99]; apo; pH 6.0; 42 waters 3pcy 1.9 monomer [99]; 1 Hg++ and 59 waters 4pcy 2.15 monomer [99]; crosslinked with glutaraldehyde; 1 Cu+ and 34 waters 5pcy 1.80 monomer [99]; pH 7.0; 1 Cu+ and 44 waters 6pcy 1.90 monomer [99]; pH 3.8; 1 Cu+ and 48 waters Poliovirus, Type I, Mahoney Strain (Homo sapiens) (2plv.1: [4rhv.a 1r1a.1]) (2plv.2: 4rhv.2 [1r1a.2 2mev.2]) (2plv.3: [1r1a.3 4rhv.3 2mev.3]) (2plv.4: 4rhv.4 [1r1a.4]) 2plv 2.88 240mer (60abcd) - 4 chains given [302, 272, 238, + 69]; 1 myristate, 1 sphingosine, and 479 waters Polypeptide Chymotrypsin Inhibitor PCI-1 (Solanum suberosum) (---) DUP4sgb 2.1 monomer + proteinase B - 2 chains [51 + 185] ; 1 Ca++, 2 sulfates, and 179 waters Potato Carboxypeptidase A Inhibitor (Solanum suberosum) (---) DUP4cpa 2.5 inhibitor + carboxypeptidase A - 2 chains [38 + 307]; supersedes 1cpa; 1 Zn++ Prealbumin (Homo sapiens) (---) 2pab 1.8 tetramer (a4) - 2 chains given [127]; supersedes 1pab Protein A (Staphylococcus aureus) (---) DUP1fc2 2.8 monomer + antibody dimer (a2) - 2 chains given [224 + 58]; frag- ment B only; half of Ig given; 1 fucose, 1 D-galactose, 3 alpha-D-mannoses, 4 N-acetyl-D-glucosamines, and 1 sulfate Protein G (Streptomyces griseus) 1gb1 NMR monomer? - 60 chains given [56]; B1 domain; pre-release file 2gb1 NMR monomer? - 1 chain given [56]; B1 domain; energy-minimized average structure?; pre-release file Proteinase A (Streptomyces griseus, strain K1) (3sgb.E [2alp]) 2sga 1.5 monomer [181]; supersedes 1sga; sequence numbered as chymo- trypsinogen - gaps; 220 waters 3sga 1.8 monomer + ace-PAPF-aldehyde inhibitor - 2 chains given [181 + 5]; sequence numbered as chymotrypsinogen - gaps; 191 waters 4sga 1.8 monomer + ace-PAPF inhibitor - 2 chains [181 + 5]; sequence numbered as chymotrypsinogen - gaps; 184 waters 5sga 1.8 monomer + acd-PAPY inhibitor - 2 chains [181 + 5]; sequence numbered as chymotrypsinogen - gaps; 1 Na+ and 185 waters 1sgc 1.8 monomer [181]; 1 chymostatin A; seq numbers as for 2sga Proteinase B (Streptomyces griseus, strain K1) (3sgb.E: 2sga [2alp]) 3sgb 1.8 monomer + ovomucoid inhibitor - 2 chains [185 + 56]; supersedes 2sgb; numbering has gaps; 182 waters 4sgb 2.1 monomer + potato inhibitor - 2 chains [185 + 51]; 1 Ca++, 2 sulfates, and 179 waters Proteinase K (Tritirachium album limber) ([2tec.E 1sbt 2st1 1sbc]) 2prk 1.5 monomer [279]; pseudodimer in crystal; 2 Ca++s and 178 waters Proteinase Inhibitor IIA (Bos taurus) (2ovo 1cho.I 1ovo.A [1tgs.I]) 1bus NMR monomer - 5 chains given [57] 2bus NMR monomer - 1 chain given [57]; energy minimized structure Protocatechuate 3,4-Dioxygenase (Pseudomonas aeruginosa) (1pcd.A: [1pcd.B]) (1pcd.B: [1pcd.A]) 1pcd 2.8 CA dimer? - 2 chains given [200 + 237]; 1 Fe Pseudoazurin (Alcaligenes faecalis, strain S-6) ([7pcy]) 1paz 1.55 monomer [123]; oxidized Cu++ at pH 6.8; 93 waters 2paz 2.0 monomer [123]; 1 Cu++ and 89 waters Purine Nucleoside Phophorylase (Homo sapiens) (---) 2pnp 3.2 CA trimer? [289] Inorganic Pyrophosphatase (Saccharomyces cerevisiae) (---) 1pyp 3.0 dimer (a2) - 1 chain given [285] Pyruvate Kinase (Felis domestica) 1pyk 2.6 CA tetramer (a4?) - 1 chain given [432]; all residues UNK C-H-RAS P21 Protein Catalytic Domain (Homo sapiens) (---) 2p21 2.2 CA monomer? - 1 chain [171]; 1 Mg++ and 1 GDP 3p21 2.2 CA monomer? - 1 chain [171]; G12V mutant; 1 Mg++ and 1 GDP 5p21 1.35 monomer? - 1 chain [171]; 1 guanosine-5'-(beta,gamma-imido) triphosphate, 1 Mg++ and 211 waters; only residues 1 - 166 of protein Rat Mast Cell Protease II (Rattus rattus) (2cp1 [1hf1 1hne.E 3est 1tgn 1ton 1trm.A {2pka.B 2pka.A} 2cga.A]) 3rp2 1.9 monomer - 2 chains given [224]; residue numbering based on chymotrypsin; 123 waters Rec-A Protein (Escherichia coli) 1rea 2.7 CA monomer? [352]; 1 ADP; pre-release file 2reb 2.3 monomer? [352]; 136 waters; pre-release file Relaxin (Sus scrofa) (A: ---) (B: ---) 1rlx --- dimer? - 2 chains [22 + 30]; non-experimental; based on insulin 2rlx --- dimer? - 2 chains [22 + 30]; non-experimental 3rlx --- dimer? - 2 chains [22 + 30]; non-experimental 4rlx --- dimer? - 2 chains [22 + 30]; non-experimental Retinol Binding Protein (Homo sapiens) ([1apd]) 1rbp 2.0 monomer [182]; 1 retinol and 153 waters Rhinovirus 14 Coat Protein (Homo sapiens) (4rhv.1: [2plv.1 1r1a.1]) (4rhv.2: 1r1a.2 2plv.2 [2mev.2]) (4rhv.3: 1r1a.3 [2plv.3 2mev.3]) (4rhv.4: 2plv.4 [1r1a.4]) 240mer (60abcd) - 4 chains given [289, 262, 236, + 68]; icosohedral 1r08 3.0 with antiviral agent (WIN VIII) 1r09 2.9 with antiviral agent (WIN R61837); dimethyl sulfoxide; 198 waters 2r04 3.0 supersedes 1r04; with antiviral agent (WIN IV); 4 waters 2r06 3.0 supersedes 1r06; with antiviral agent (WIN VI); 5 waters 2r07 3.0 supersedes 1r07; with antiviral agent (WIN VII) 4rhv 3.0 supersedes 2rhv; 274 waters 2rm2 3.0 supersedes 1rm2; with antiviral agent (WIN II); 2 waters 1rmu 3.0 chain 1:C199Y mutant; Tris+ and 261 waters 2rmu 3.0 chain 1:V188L mutant; 272 waters 2rr1 3.0 supersedes 1rr1; with antiviral agent (WIN I[R]); 7 waters 2rs1 3.0 supersedes 1rs1; with antiviral agent (WIN I[S]); 8 waters 2rs3 3.0 supersedes 1rs3; with antiviral agent (WIN III[S]); 4 waters 2rs5 3.0 supersedes 1rs5; with antiviral agent (WIN V[S]); 2 waters Rhinovirus Serotype 1A Coat Protein (Homo sapiens) (1r1a.1: [2plv.1 4rhv.1]) (1r1a.2: 4rhv.2 2plv.2 [2mev.2]) (1r1a.3: 4rhv.3 [2plv.3 2mev.3]) (1r1a.4: 2plv.4 [4rhv.4]) 1r1a 3.2 240mer (60abcd) - 4 chains given [287, 263, 238, + 44]; icoso- hedral; 1 sucrose and 274 waters Rhodanese (Bos taurus) (---) 1rhd 2.5 monomer [293]; S bonded to SG of C247 Ribonuclease A (Bos taurus) (---) 1rbb 2.5 monomer - 2 chains given [124]; B 3rn3 1.45 monomer [124]; supersedes 1rn3; 1 sulfate anion and 107 waters 1rns 2.0 monomer - single chain of 1rn3 split into 2 chains [20 + 104]; S 5rsa 2.0 monomer [124]; joint x-ray & neutron - Hs; supersedes 4rsa; 1 phosphate and 128 deuterated waters 6rsa 2.0 monomer [124]; joint x-ray & neutron; 1 uridine vanadate and 128 deuterated waters 7rsa 1.26 monomer [124]; phosphate-free; joint x-ray & neutron; 1 2-methyl-2-propanol and 189 deuterated waters 8rsa 1.8 monomer (a2) - 2 chains given [124]; phosphate-free; 2 N-acetyl- deoxythymidines and 246 waters 9rsa 1.8 dimer (a2) - 2 chains given [124]; phosphate-free; 2 N-acetyl- deoxyuridines and 181 waters 1rsm 2.0 monomer [124]; cross-linked with 1 dinitrophenylene; 75 waters 1srn 1.8 dimer (ab) - 2 chains given [118 + 14]; semi-synthethic - chains are portions of RNase A; 1 sulfate and 115 waters Selenomethionyl Ribonuclease H (Escherichia coli) (---) 1rnh 2.0 monomer [155]; 4 selenomethionines in place of methionines; 1 sulfate; 86 waters Ribonuclease SA (Streptomyces aureofaciens) (---) 1sar 1.8 monomer? - 2 chains given [96]; 1 sulfate and 240 waters 2sar 1.8 monomer? - 2 chains given [96]; 1 3'-guanylic acid (GMP), 2 sulfates, and 222 waters Ribonuclease T1 (Aspergillus oryzae) (---) 1rnt 1.9 monomer [104]; 1 2'guanylic acid and 91 waters 2rnt 1.8 monomer [104]; 1 guanylyl-2'5'-guanosine, 1 Ca++, and 105 waters 3rnt 1.8 monomer [104]; 1 Ca++, 1 vanadate, and 162 waters 4rnt 2.2 monomer [104]; H92A mutant; 70 waters 5rnt 3.2 monomer [104]; 1 guanosine-3'5'-bisphosphate; 83 waters; pre-release file 6rnt 1.8 monomer [104]; 1 2'-adenylic acid, 1 Ca++ and 104 waters; pre-release file 7rnt 1.9 monomer [104]; Y45W mutant; 1 2'-adenylic acid, 1 Ca++ and 75 waters; pre-release file 8rnt 1.8 monomer [104]; 1 Zn and 104 waters; pre-release file 5S Ribosomal RNA (Xenopus laevis) 1rrn --- monomer [118]; non-experimental model; pre-release file Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (RUBISCO) (Rhodospirillum rubrum) (---) 5rub 1.7 dimer (a2) - 2 chains given [490]; fusion protein with 24 residues of beta galactosidase at N-terminus; supersedes 2rub; 736 waters 1rus 2.9 dimer (a2) - 2 chains given [490]; fusion protein as 5rub; 2 3-phosphoglycerates 2rus 2.3 dimer (a2) - 2 chains given [490]; fusion protein as 5rub; 2 carbamyl activator groups, 2 Mg++s, and 714 waters RNA (Synthetic) 1rna 2.25 dimer (a2) - 2 chains given; UUAUAUAUAUAUAA; 91 waters RNA Intron (Tetrahymena thermophila) 1ipt --- monomer [118]; model of the core structure of the intron in large ribosomal precursor; pre-release file ROP ColE1 (Escherichia coli) 1rop 1.7 dimer (a2) - 1 chain given [63]; 48 waters; pre-release file Rous Sarcoma Virus Protease (Rous Sarcoma virus, strain PR-C) (1mvp.A) 2rsp 2.0 dimer (a2) - 2 chains given [124]; 252 waters; res 82 L vs. V in 1mvp, otherwise identical Rubredoxin (Clostridium pasteurianum) (7rxn 1rdg [6rxn]) 4rxn 1.2 monomer [54]; oxidized; unconstrained; supersedes 2rxn; 1 Fe+++ and 127 waters 5rxn 1.2 monomer [54]; oxidized; constrained; supersedes 2rxn; 1 Fe+++ and 102 waters Rubredoxin (Desulfovibrio desulfuricans, strain 27774) (7rxn 1rdg 5rxn) 6rxn 1.5 monomer [46]; 1 Fe and 121 waters Rubredoxin (Desulfovibrio gigas) (7rxn 5rxn 6rxn) 1rdg 1.4 monomer [53]; oxidized; 1 Fe+++ and 117 waters Rubredoxin (Desulfovibrio vulgaris) (1rdg 5rxn 6rxn) 7rxn 1.5 monomer [52]; supersedes 3rxn; 1 Fe+++, 1 sulfate, and 180 waters 8rxn 1.0 monomer [52]; 1 Fe++, 1 sulfate, and 102 waters; pre-release file Sarcoplasmic Calcium-Binding Protein (Nereis diversicolor) (---) 1scp 3.0 CA monomer - 2 chains given [174]; 6 Ca++s 2scp 2.0 monomer? - 2 chains given [174]; 6 Ca++s and 213 waters; pre-release file Satellite Tobacco Necrosis Virus (STNV) (---) 2stv 2.5 60mer (a60) - 1 chain given [195]; 3 Ca++s and 158 waters Scorpion Neurotoxin Variant 3 (Centruroides sculpturatus Ewing) (---) 1sn3 1.8 monomer [65]; 1 2-methyl-2,4-pentanediol and 72 waters Serine Carboxypeptidase II (Triticum vulgaris) (2sc2.A: ---) (2sc2.B: ---) 2sc2 2.2 CA dimer (ab) - 2 chains given [263 + 160] Sindbis Virus Capsid Protein (Sindbis virus) 1snv 3.0 ?mer - 1 chain given [151]; core protein; pre-release file Sorbitol Dehydrogenase (Ovis aries) ([6adh.A 7adh]) 1sdg --- monomer? [347]; 1 NAD, 1 Zn, and 1 d-sorbitol; non-experimental Southern Bean Mosaic Virus Coat Protein (SBMV) (---) 4sbv 2.8 540mer (a540) - 3 chains given [261]; supersedes 3sbv; 3 Ca++s and 34 waters Staphylococcyl Nuclease (Staphylococcus aureus) (---) 1snc 1.65 monomer [149]; 1 3'5'deoxythymidine bisphosphate; 1 Ca++ and 82 waters; 3 residues differ from 2sns 1snm 1.74 monomer [149]; E43D mutant; 1 3'5'deoxythymidine bisphosphate; 1 Ca++ and 60 waters 2snm 2.0 monomer [135]; V66K mutant; 1 3'5'deoxythymidine bisphosphate; 1 Ca++ and 41 waters 2sns 1.5 monomer [149]; supersedes 1sns; 1 2'deoxy-3'5'-diphospho- thymidine; 1 Ca++ Streptomyces Subtilisin Inhibitor (Streptomyces albogriseolus, S-3253) (---) DUP1sic 2.0 CA dimer + 2 protease subtilisins (i2 + a + a) - 2 chains given [275 + 113]; BPN'; inhibitor is a dimer & binds 2 subtilisins 2ssi 2.6 dimer (a2) - 1 chain given [113]; supersedes 1ssi Streptomyces Subtilisin Inhibitor (Streptomyces lividans) DUP3sic 1.8 inhibitor + subtilisin BPN' (a + a + i2) - 2 chains given [107 + 275]; M73K mutant; inhibitor is a dimer & binds 2 subtilisins; 2 Ca++s and 273 waters; pre-release file Subtilisin BPN (Novo) (Bacillus amyloliquefaciens) (1sbc: 2st1 1sbc [2tec.E 2prk]) (2st1: 1sbt 1sbc [2tec.E 2prk]) 1s01 1.7 monomer [275]; M50F, N76D, G169A, Q206C, Y217K, & N218S mutant; residue 206 may be persulfide; 2 isopropyl alcohols, 1 Ca, and 215 waters 1s02 1.9 monomer [275]; Q19E and Q217E mutant; inhibited, but inhibitor not modeled in; 2 Ca, 1 sulfate, and 118 waters 1sbt 2.5 monomer [275]; 17 waters 2sbt 2.8 monomer [275]; 1 acetone and 10 waters 1sic 2.0 CA monomer + Streptomyces subtilisin inhibitor (a + a + i2) - 2 chains given [275 + 113]; BPN'; inhibitor is a dimer & binds 2 subtilisins 3sic 1.8 monomer + Streptomyces subtilisin inhibitor (a + a + i2) - 2 chains given [275 + 107]; BPN'; M73K inhibitor is a dimer & binds 2 subtilisins; 2 Ca++s and 273 waters; pre-release file 2sni 2.1 monomer + chymotrypsin inhibitor - 2 chains given [275 + 83]; 2 Ca++s and 168 waters; 9 residues differ from 1sbt 2st1 1.8 monomer [275]; BPN'; 2 Ca++s, 1 sulfate, and 154 waters; 10 residues differ from 1sbt 1st2 2.0 monomer [275]; BPN'; peroxide inactivated - 3 mets oxidized; 2 Ca++s, 1 sulfate, and 116 waters; 10 residues differ from 1sbt Subtilisin Novo (BPN') (Bacillus subtilis) 1sbn 2.1 monomer + L45R mutant Eglin-C inhibitor - 2 chains given [274 + 63]; 2 Ca's and 315 waters; pre-release file Subtilisin Carlsberg (Bacillus subtilis) (2st1 1sbt [2tec.E 2prk]) 1cse 1.2 monomer + inhibitor Eglin-C - 2 chains given [274 + 71]; 2 Ca++s and 432 waters 1sbc 2.5 monomer [275]; 1 Ca++ 2sec 1.8 monomer + inhibitor N-Acetyl-Eglin-C - 2 chains given [274 + 71]; 3 Ca++s and 170 waters Cu, Zn Superoxide Dismutase (Bos taurus) (---) 1cob 2.0 dimer (a2) - 2 chains given [151]; 2 Cu++s, 2 Co++s, and 199 waters; pre-release file 2sod 2.0 dimer (a2) - 4 chains given [152]; supersedes 1sod; acetylated; 4 Cu++s, 4 Zn++s and 4 waters Taka-Amylase A (Aspergillus oryzae) (---) 2taa 3.0 monomer [478]; supersedes 1taa; 1 Ca++ Thaumatin I (Thaumatococcus danielli Benth) (---) 1thi 3.2 CA monomer [207] Thermitase (Thermoactinomyces vulgaris) ([1sbc 2st1 1sbt 2prk]) 1tec 2.2 monomer + inhibitor Eglin C [279 + 70]; 2 Ca++s, 1 Na+, and 208 waters 2tec 1.98 monomer + inhibitor Eglin C [279 + 70]; residue 199 may be a W; 5 mM Ca; 2 Ca++s, 1 Na+, and 224 waters 3tec 2.0 monomer + inhibitor Eglin C [279 + 70]; residue 199 may be a W; 100 mM Ca; 3 Ca++s and 130 waters Thermolysin (Bacillus thermoproteolyticus) (---) 3tln 1.6 monomer [316]; supersedes 1tln & 2tln; 4 Ca++s, 1 Zn++, and 173 waters 4tln 2.3 monomer [316]; 1 L-leucyl-hydroxylamine, 4 Ca++s, 1 Zn++, and 150 waters 5tln 2.3 monomer [316]; 1 HONH-benzylmalonyl-L-alanylglycine-p-nitro- anilide, 4 Ca++s, 1 Zn++, and 146 waters 7tln 2.3 monomer [316]; 1 CH2CO(N-OH)leu-OCH3; supersedes 6tln, 4 Ca++s, 1 Zn++, and 166 waters 1tlp 2.3 monomer [316]; 1 phosphoramidon, 4 Ca++s, 1 Zn++, and 163 waters 1tmn 1.9 monomer [316]; 1 N-(1-carboxy-3-phenylpropyl)-L-leucyl- L-tryptophan; 4 Ca++s, 1Zn++, and 144 waters 2tmn 1.6 monomer [316]; 1 N-phosphoryl-L-leucinamide, 4 Ca++s, and 1 Zn++ 3tmn 1.7 monomer [316]; 1 Val-Trp; 4 Ca++s, 1 Zn++, and 173 waters 4tmn 1.7 monomer [316]; 1 carbobenzoxy-P-phe-leu-ala, 4 Ca++s, 1 Zn++, and 162 waters 5tmn 1.6 monomer [316]; 1 CBZ-PGL-LEU-LEU, 4 Ca++s, 1 Zn++, and 174 waters 6tmn 1.6 monomer [316]; 1 CBZ-PGL-OLE-LEU, 4 Ca++s, 1 Zn++, and 170 waters 7tmn --- model of substrate GLY-TPH-LEU-LEU Thioredoxin (Escherichia coli B) ([3trx]) 1srx 2.8 CA monomer - 1 chain given [108]; oxidized; 4 residues differ from 1trx and 2trx 1trx NMR monomer - 10 chains given [108]; reduced 2trx 1.68 monomer - 2 chains given [108]; 2 Cu++s, 8 2-methyl- 2,4-pentanediols, and 140 waters Thioredoxin (Homo sapiens) ([2trx.A]) 3trx NMR monomer - 1 chain given [105]; minimized average structure 4trx NMR monomer - 33 chains given [105]; 33 calculated models Alpha-Thrombin (Homo sapiens) DUP1htc 2.3 CA monomer + hirudin [291 + 65]; pre-release file Thymidylate Synthase (Escherichia coli) (4tms) 2tsc 1.97 dimer (a2) - 2 chains given [264]; 2 dUMPs, 2 10-propargyl- 5,8-dideazafolate, and 198 waters 3tms 2.1 dimer? - 1 chain given [264]; 1 phosphate and 11 waters; 1 residue differs from 2tsc Thymidylate Synthase (Lactobacillus casei) (2tsc.A) 4tms 2.35 dimer? - 1 chain given [316]; 1 phosphate and 39 waters Thymidine Phosphorylase (Escherichia coli K12) (---) 1tpt 2.8 CA dimer - 1 chain given [440]; 1 sulfate and 1 thymine Tobacco Mosaic Virus (TMV vulgare strain) (---) 2tmv 2.9 2130mer (a2130) - 1 chain given [158]; 1 RNA [GAA]; 1 Ca and 74 waters Tomato Bushy Stunt Virus (TBSV) (---) 2tbv 2.9 180mer (a180) - 3 chains given [387]; 6 Ca+s Tonin (Rattus rattus) ({2pka.B 2pka.A} 1trm.A 1tgn [2cp1 1hf1 3rp2.A 1hne.E 2cga.A 3est 1sgt]) 1ton 1.8 monomer [235]; 1 Zn++ and 149 waters Transfer RNA Gln (Escherichia coli) DUP1gsg 2.8 CA tRNA + synthetase (s + a) - 2 chains given [75 + 553] Transfer RNA Yeast Phe (Saccharomyces cerevisiae) 1tn1 3.0 monomer [76]; 3 Pb++s 1tn2 3.0 monomer [76]; 3 Pb++s, 1 spermine, 5 Mg++s, and 108 waters 4tna 2.5 monomer [76]; supersedes 3tna; 4 Mg++s 6tna 2.7 monomer [76]; supersedes 5tna; 4 Mg++s and 64 waters 1tra 3.0 monomer [76]; supersedes 8tna; 5 Mg++s and 110 waters 2tra 3.0 monomer [75]; no residue 47 in this form; 1 spermine, 1 Mg++, and 88 waters 3tra 3.0 monomer [75]; supersedes 9tna; no residue 47 in this form 4tra 2.7 monomer [76]; 4 Mg++s and 104 waters Transforming Growth Factor Alpha (Homo sapiens) (---) 4tgf NMR monomer - 4 models included [50]; des-Val1-DesVal2; pH 6.3 and 20 degrees C; first two (missing) residues are modeled in Triacylglycerol Acylhydrolase (Mucor miehei) (---) 1tgl 1.9 CA dimer [269] Triose Phosphate Isomerase (Gallus gallus) ([2tim.A 1ypi.A]) 1tim 2.5 dimer (a2) - 2 chains given [247] Triose Phosphate Isomerase (Trypanosoma brucei brucei) ([1tim.A 1ypi.A]) 2tim 1.83 dimer (a2) - 2 chains given [250]; 2 sulfates, 2 oxidized dithiothreitols, and 292 waters 3tim 2.8 dimer (a2) - 2 chains given [250]; sulfate removed; 30 waters 4tim 2.4 dimer (a2) - 2 chains given [250]; chain A "open"; chain B "closed"; 1 2-phosphoglycerate and 130 waters; pre-release file 5tim 1.83 dimer (a2) - 2 chains given [250]; supersedes 2tim; chain A "open"; chain B "closed"; 2 sulfates, 1 oxidized dithiothreitol, and 279 waters; pre-release file 6tim 2.2 dimer (a2) - 2 chains given [250]; chain A "open"; chain B "closed"; 1 glycerol-3-phosphate, and 91 waters; pre-release file Triose Phosphate Isomerase (Saccharomyces cerevisiae) ([1tim.A 2tim.A]) 1ypi 1.9 dimer (a2) - 2 chains given [247]; 119 waters 2ypi 2.5 dimer (a2) - 2 chains given [247]; 2 2-phosphoglycolate and 25 waters Tropomyosin (Oryctolagus cuniculus) (---) 2tma 15.0 CA dimer? (a2) - 2 chains given [284] Troponin (Oryctolagus cuniculus) (4tnc 5tnc 3cln [5cpv 1omd 1pal 3icb]) 1tnc --- monomer? [146]; non-experimental; based on parvalbumin; 4 Ca++s Troponin C (Gallus gallus) (5tnc 1tnc [3cln 1pal 5cpv 1omd]) 4tnc 2.0 monomer [162]; supersedes 3tnc; 2 Ca++s Troponin C (Meleagris gallopavo) (4tnc 1tnc [3cln 1pal 5cpv 1omd]) 5tnc 2.0 monomer [162]; supersedes 2tnc; 2 Ca++s and 157 waters Trypanothione Oxidoreductase (Crithidia fasciculata) 2tpr 2.4 dimer? (a2) - 2 chains given [490]; 2 FADs and 350 waters; pre-release file Trypsin Beta (Bos taurus) (1trm.A [2cga.A 1ton 3est 2pka.B 2cp1 1hf1 3rp2.A 1hne.E 2pka.A 1sgt]) 1ntp 1.8 monomer [223]; modified; monoisopropylphosphoryl inhibited; neutron data 1tld 1.5 monomer [223]; beta; pH 5.3; 1 Ca+, 1 sulfate, and 25 waters 1tpa 1.9 monomer + BPTI inhibitor [223 + 58]; anhydro; 1 Ca++ and 159 waters 1tpo 1.7 monomer [223]; beta; pH 5.0; 1 Ca++ and 84 waters 1tpp 1.4 monomer [223]; 1 p-amidino-phenyl-pyruvate, 1 Ca++, 1 sulfate, and 93 waters 2ptc 1.9 monomer + inhibitor PTI - 2 chains given [223 + 58]; supersedes 1ptc; 1 Ca++ and 157 waters 2ptn 1.55 monomer [223]; orthorhombic crystal; supersedes 1ptn; 2.4 M ammonium sulfate; 1 Ca++ and 82 waters 3ptb 1.7 monomer [223]; pH 7; supersedes 2ptb; 1 benzamidine, 1 Ca++ and 62 waters 3ptn 1.7 monomer [223]; trigonal; 2.4 M ammonium sulfate; 1 Ca++ and 82 waters 4ptp 1.34 monomer [223]; supersedes 3ptp; diisopropylphosphoryl derivative of S195; 1 Ca++ and 168 waters 1tab 2.3 monomer + inhibitor [223 + 82]; 1 Bowman-Birk inhibitor; much of density for inhibitor is missing; 140 waters Trypsin (Rattus rattus) (1tgn [2cga.A 1ton 3est 2pka.B 2cp1 1hf1 1hne.E 3rp2.A 2pka.A 1sgt]) 1trm 2.3 monomer - 2 chains given [223]; D102N mutant; B chain more like native; 2 benzamidines, 2 Ca++s, and 230 waters 2trm 2.8 monomer [223]; D102N mutant; pH 8; 1 benzamidine, 1 Ca++, and 122 waters Trypsin (Streptomyces griseus, strain K1) ([1tgn 2cga.A 1trm.A 3est 1ton 1hf1 1hne.E]) 1sgt 1.7 monomer [223]; sequence numbered as chymotrypsin - gaps; 1 Ca++ and 192 waters Trypsin Inhibitor (Bos taurus) (4pti: 4tpi.I [1aap.A 1dtx]) (4tpi.I: 4pti [1aap.A 1dtx]) 1bti 2.2 monomer - 1 chain given [58]; F22A mutant; pre-release file DUP2kai 2.5 inhibitor + Kallikrein monomer (cleaved - 2 subunit names) - 3 chains given [58 + 80 + 152]; 10 waters DUP2ptc 1.9 monomer + trypsin protease - 2 chains given [58 + 223]; super- sedes 1ptc; 1 Ca++ and 157 waters 4pti 1.5 monomer [58]; supersedes 3pti; 60 waters 5pti 1.0/1.8monomer [58]; joint x-ray & neutron - Hs & Ds; crystal form II; 1 phosphate and 63 deuterated waters 6pti 1.7 monomer [58]; crystal form III; 1 phosphate and 73 waters 7pti 1.6 monomer [58]; C30A and C51A mutant; 1 phosphate and 58 waters 8pti 1.8 monomer [58]; Y35G mutant; 70 waters 9pti 1.22 monomer [58]; met 52 oxidized; 1 phosphate and 67 waters DUP2tgp 1.9 monomer + trypsinogen protease - 2 chains [58 + 229]; supersedes 1tgp; 1 Ca++, 1 sulfate, and 138 waters DUP1tpa 1.9 monomer + trypsin protease [58 + 223]; anhydro; 1 Ca++ and 159 waters DUP2tpi 2.1 monomer + trypsinogen protease + substrate - 3 chains [229, 59, + 2]; 2.4 MgSulfate; inhibitor acetylated; 1 Hg and 139 waters DUP3tpi 1.9 monomer + trypsinogen protease + Ile-Val substrate [229, 58, + 2]; supersedes 1tpi; 1 Ca++, 2 sulfates, and 152 waters DUP4tpi 2.2 monomer-analog + trypsinogen protease + Val-Val substrate [229, 58, + 2]; 1 Ca+, 2 sulfates, and 155 waters Trypsin Inhibitor II (Ecballium elaterium) (1cti) 2eti NMR monomer [28] Trypsin Inhibitor (Curcurbita maxima) (2eti) 1cti NMR monomer [29]; average structure 2cti NMR monomer - 5 chains given [29]; 5 models 3cti NMR monomer - 6 chains given [29]; 6 models Trypsinogen (Bos taurus) (1trm.A [2cga.A 1ton 3est 2pka.B 2cp1 1hf1 3rp2.A 1hne.E 2pka.A 1sgt]) 2tga 1.8 monomer [229]; supersedes 1tga; 2.4 M MgSulfate; 1 Ca++ and 93 waters 1tgb 1.8 monomer [229]; CA form; trypsinogen; numbered acc. to chymo- trypsin; 1 Ca++ and 120 waters 1tgc 1.8 monomer [229]; 50% methanol 50% water; 1 Ca++ and 93 waters 2tgd 2.1 monomer [229]; inhibitor linked to S195, 1 Ca++, and 73 waters 1tgn 1.65 monomer [229] 2tgp 1.9 monomer + BPTI inhibitor - 2 chains [229 + 58]; supersedes 1tgp; 1 Ca++, 1 sulfate, and 138 waters 1tgs 1.8 monomer + porcine pancreatic secretory trypsin inhibitor - 2 chains [229 + 56]; 1 Ca++, 1 sulfate, and 152 waters 1tgt 1.7 monomer [229]; 173 degrees K; 1 Ca++, 2 methanols, and 123 waters 2tgt 1.7 monomer [229]; 103 degrees K; 70:30 = methanol:water; 1 Ca++, 2 methanols, and 137 waters 2tpi 2.1 monomer + inhibitor + substrate - 3 chains [229, 59, + 2]; 2.4 MgSulfate; inhibitor acetylated; 1 Hg and 139 waters 3tpi 1.9 monomer + PTI inhibitor + Ile-Val substrate [229, 58, + 2]; supersedes 1tpi; 1 Ca++, 2 sulfates, and 152 waters 4tpi 2.2 monomer + PTI-analog inhibitor + Val-Val substrate [229, 58, + 2]; 1 Ca+, 2 sulfates, and 155 waters TRP Repressor (Escherichia coli) (---) 1wrp 2.2 dimer (a2) - 1 chain given [107]; 59 waters 2wrp 1.65 dimer (a2) - 1 chain given [107]; possible error in space group in PDB file - acc. to lit. should be P 21 21 2; 1 Trp, 1 Na, 1 sulfate, and 85 waters 3wrp 1.8 dimer (a2) - 1 chain given [108]; apo; possible error in space group in PDB file - acc. to lit. should be P 21 21 2; 84 waters Tryptophan Synthase (Salmonella typhimurium, strain TB2211/PSTH8) (A: ---) (B: ---) 1wsy 2.5 tetramer (a2b2) - 2 chains given [268 + 397]; 1 pyridoxal- 5'-phosphate Tumor Necrosis Factor Alpha (Homo sapiens) (---) 1tnf 2.6 trimer (a3) - 3 chains given [157] Tyrosyl-Transfer-RNA Synthetase (Bacillus stearothermophilus) (---) 2ts1 2.3 dimer (a2) - 1 chain given [419]; supersedes 1ts1; 110 waters 3ts1 2.7 dimer (a2) - 1 chain given [419]; 1 tyrosinyl adenylate and 54 waters 4ts1 2.5 dimer (a2) - 2 chains given [319]; 2 tyrosines; 318 - 417 deleted; 144 waters Ubiquitin (Homo sapiens) (---) 1ubq 1.8 monomer [76]; 58 waters Uteroglobin (Oryctolagus cuniculus) (---) 1utg 1.34 dimer (a2) - 1 chain given [70]; oxidized; 83 waters 2utg 1.64 dimer (a2) - 2 chains given [70]; 165 waters Variant Surface Glycoprotein (Trypanosoma brucei) (---) 1vsg 2.9 dimer (a2) - 2 chains given [364]; 4 NAGs, 2 alpha-D-mannoses, and 18 waters Wheat Germ Agglutinin (Triticum vulgaris) (7wga.A: 9wga.A) (9wga.A: 7wga.A) 2 different isolectins 7wga 2.0 dimer (a2) - 2 chains given [171]; isolectin 1; 217 waters 9wga 1.8 dimer (a2) - 2 chains given [171]; supersedes 3wga; isolectin 2; this molecule doesn't look correct - too much empty space; orientation of different domains seems wrong. Reordered literature - no good picture of real structure; 231 waters 1wgc 2.2 dimer (a2) - 2 chains given [171]; isolectin 1; 1 N-Acetylneur- aminyllactose and 217 waters 2wgc 2.2 dimer (a2) - 2 chains given [171]; isolectin 2; 1 N-Acetylneur- aminyllactose and 235 waters Xylose Isomerase (Actinoplanes missouriensis) 1xim 2.2 tetramer (a4) - 4 chains given [392]; 8 Co++s, 4 xylitols, and 891 waters; pre-release file 2xim 2.3 tetramer (a4) - 4 chains given [392]; K253R mutant; 8 Mg++s, 4 xylitols, and 919 waters; pre-release file 3xim 2.3 tetramer (a4) - 4 chains given [392]; K309R, K253R, K323R mutant; 8 Co++s, 4 D-sorbitols, and 871 waters; pre-release file Xylose Isomerase (Arthrobacter strain B3728) (7xia 6xia 3xia) 1xia 2.3 CA tetramer (a4) - 2 chains given [393]; all residues UNK 4xia 2.3 tetramer (a4) - 2 chains given [393]; 2 D-sorbitols, 2 Mg++s, and 538 waters 5xia 2.5 tetramer (a4) - 2 chains given [393]; 2 xylitols, 2 Mg++s, and 575 waters Xylose Isomerase (Streptomyces albus) (7xia 3xia 4xia.A) 6xia 1.65 tetramer (a4) - 1 chain given [387]; 454 waters Xylose Isomerase (Streptomyces rubiginosus) (6xia 3xia 4xia.A) 7xia 1.9 tetramer (a4) - 1 chain given [388]; supersedes 2xia; 2 Mns and 306 waters 8xia 1.9 tetramer (a4) - 1 chain given [388]; 1 D-xylose, 2 Mns and 291 waters 9xia 1.9 tetramer (a4) - 1 chain given [388]; 1 3-deoxy-C3-methylene- D-fructose, 2 Mns and 299 waters Xylose Isomerase (Streptomyces olivochromogenes) (7xia 6xia 4xia.A) 3xia 3.0 dimer or tetramer (a4) - 1 chain given [388]; chain tracing differs from homologous 4xia; See remark 8 in 4xia; no picture of complete tetramer in partial literature search Zinc Finger (HIV virus) (---) 2znf NMR monomer - 16 chains given [18]; 1 Zn Zinc Finger (Homo sapiens) (---) 3znf NMR monomer - 1 chain given [30]; minimized average structure; 1 Zn 4znf NMR monomer - 41 chains given [30]; 41 calculated models; 1 Zn Zinc Finger (Xenopus lavis) (---) 1znf NMR monomer - 37 chains given [27]; model 1 to be used for geometry; 1 Zn, C terminus - amide