Table 1. Data-collection and refinement statistics.
These crystals belonged to space group P212121 and the asymmetric unit comprises one QC molecule. Values in parentheses are for the highest resolution shell.
| Zn-Is-QC | Apo-Is-QC | Zn-Is-QC–PBD150 | Apo-Is-QC–PBD150 | |
|---|---|---|---|---|
| Data collection | ||||
| Resolution (Å) | 30–1.15 (1.19–1.15) | 50–1.10 (1.14–1.10) | 30–1.38 (1.43–1.38) | 50–1.95 (2.02–1.95) |
| Unit-cell parameters (Å) | ||||
| a | 55.28 | 55.39 | 54.98 | 55.26 |
| b | 71.38 | 71.15 | 71.08 | 71.44 |
| c | 80.08 | 80.12 | 80.07 | 80.25 |
| Total observations | 793696 | 759300 | 359056 | 83869 |
| Unique reflections | 112442 (11084) | 128122 (12774) | 64300 (6353) | 21418 (2102) |
| Multiplicity | 7.1 (5.8) | 5.9 (5.7) | 5.6 (5.5) | 3.9 (3.7) |
| Completeness (%) | 99.6 (99.3) | 99.5 (100.0) | 99.1 (99.5) | 89.9 (90.4) |
| 〈I/σ(I)〉 | 43.9 (2.6) | 38.8 (2.8) | 31.3 (2.8) | 9.5 (1.9) |
| R merge (%) | 5.6 (79.7) | 5.4 (77.7) | 7.1 (73.2) | 13.2 (75.4) |
| Refinement | ||||
| Resolution (Å) | 30–1.15 | 30–1.10 | 30–1.38 | 50–1.95 |
| Reflections [>0σ(F)] (working/test) | 101091/5632 | 115164/6434 | 57726/3259 | 14875/843 |
| R factor/R free | 0.162/0.181 | 0.165/0.186 | 0.153/0.184 | 0.166/0.221 |
| R.m.s.d. | ||||
| Bond lengths (Å) | 0.005 | 0.005 | 0.006 | 0.012 |
| Angles (°) | 1.125 | 1.131 | 1.169 | 1.530 |
| No. of atoms | ||||
| Protein | 2665 | 2665 | 2650 | 2656 |
| Inhibitor | 22 | 22 | ||
| Zinc ion | 1 | 1 | ||
| Water | 381 | 427 | 334 | 262 |
| Average B factor (Å2) | ||||
| Protein | 16.1 | 14.4 | 16.1 | 20.5 |
| Inhibitor | 19.5 | 26.6 | ||
| Zinc ion | 14.8 | 12.2 | ||
| Water | 27.0 | 25.9 | 27.7 | 30.0 |
| Ramachandran plot, residues in (%) | ||||
| Most favoured regions | 90.1 | 90.1 | 91.0 | 89.0 |
| Additionally allowed regions | 9.6 | 9.6 | 8.7 | 10.7 |
| Generously allowed regions | 0.3 | 0.3 | 0.3 | 0.3 |
| Disallowed regions | 0 | 0 | 0 | 0 |
| PDB code | 4mhn | 4mhp | 4mhy | 4mhz |