TABLE 1.
Data collection and refinement statistics
Abbreviations used are: Acet., N-ω-acetylhistamine; Benz., 1-benzylimidazole; ASU, asymmetric unit.
| Data collection | |||||||
| Crystal | gQC-pH 6.0 | gQC-pH 6.5 | gQC-PBD150 | gQC-Acet. | gQC-Benz. | sQC-PBD150 | sQC-W207F |
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 | R3 | R32 |
| Resolution (Å) | 30-1.13 | 30-1.05 | 30-1.40 | 30-1.13 | 30-1.12 | 50-1.95 | 50-1.95 |
| Cell dimensions (Å) | |||||||
| a | 53.2 | 53.1 | 53.4 | 53.3 | 53.6 | 155.8 | 118.8 |
| b | 68.6 | 68.5 | 69.9 | 68.6 | 69.2 | 155.8 | 118.8 |
| c | 77.4 | 77.3 | 77.4 | 77.4 | 77.4 | 80.5 | 332.1 |
| Total observations | 1,412,060 | 905,192 | 406,637 | 1,380,721 | 574,803 | 169,715 | 349,893 |
| Unique reflections | 104,166 | 127,164 | 53,439 | 105,259 | 107,676 | 53,126 | 65,863 |
| Redundancy | 13.6 (9.7)a | 7.1 (7.1) | 7.6 (7.6) | 13.1 (7.4) | 5.3 (2.9) | 3.2 (3.1) | 5.3 (5.4) |
| Completeness (%) | 97.9 (91.0) | 96.4 (96.7) | 92.3 (100.0) | 98.7 (92.2) | 96.9 (91.0) | 99.1 (95.1) | 99.7 (99.8) |
| I/σ(I) | 78.1 (14.5) | 37.4 (3.5) | 36.9 (3.3) | 62.1 (4.4) | 35.2 (2.2) | 17.6 (2.3) | 40.3 (3.1) |
| Rmerge (%) | 5.4 (18.5) | 8.3 (59.4) | 6.3 (52.8) | 6.3 (29.2) | 5.3 (41.6) | 7.5 (49.2) | 4.7 (49.1) |
| No. of molecules in an ASU | 1 | 1 | 1 | 1 | 1 | 2 | 2 |
| Refinement | |||||||
| Resolution (Å) | 30-1.13 | 30-1.05 | 30-1.40 | 30-1.13 | 30-1.12 | 30-1.95 | 30-1.95 |
| Reflections (>0 σ(F)), working/test | 93,667/5203 | 114,172/6403 | 47,869/2678 | 94,677/5244 | 96,642/5393 | 47,256/2679 | 59,162/3335 |
| Rfactor/Rfree | 0.126/0.153 | 0.138/0.158 | 0.157/0.207 | 0.131/0.161 | 0.150/0.181 | 0.181/0.239 | 0.143/0.190 |
| r.m.s. deviation bond lengths (Å)/ angles (°) | 0.027/2.14 | 0.027/2.13 | 0.024/2.04 | 0.026/2.16 | 0.028/2.27 | 0.021/1.86 | 0.029/1.90 |
| Average B-factor (Å2)/no. of atoms | |||||||
| Protein | 10.8/2460 | 12.6/2474 | 14.0/2444 | 13.1/2474 | 13.0/2444 | 40.2/5222 | 35.5/5216 |
| Inhibitor/ligand | 9.1/5 | 15.4/22 | 14.6/11 | 11.8/12 | 29.1/44 | ||
| Zinc ion | 5.8/1 | 6.7/1 | 8.6/1 | 7.7/1 | 6.9/1 | 25.8/2 | 28.5/2 |
| Water | 26.6/374 | 27.9/362 | 30.1/404 | 29.3/448 | 28.5/463 | 48.2/284 | 45.3/507 |
| Ramachandran plot (%) | |||||||
| Most favored | 91.5 | 91.5 | 92.6 | 91.2 | 91.9 | 88.2 | 90.3 |
| Additionally allowed | 8.5 | 8.5 | 7.0 | 8.8 | 7.7 | 11.8 | 9.5 |
| Generously allowed | 0 | 0 | 0.4 | 0 | 0.4 | 0 | 0.2 |
| Disallowed | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| PDB ID code | 3PB4 | 3PB6 | 3PB7 | 3PB8 | 3PB9 | 3PBB | 3PBE |
a Values in parentheses correspond to highest resolution shell.