Table 1. Data collection and refinement statistics for KS crystals.
| Apo-1 | Apo-2 | D75C + CPP | WT + BPH-629 | |
|---|---|---|---|---|
| Data collection | ||||
| Resolution (Å) | 25.0 − 2.0 | 25.0 − 1.9 | 25.0 − 1.8 | 25.0 − 2.0 |
| (2.1 − 2.0) | (2.0 − 1.9) | (1.9 − 1.8) | (2.1 − 2.0) | |
| Space group | P21 | P41 | P41 | P41 |
| Unit-cell a, b, c (Å) | 65.0, 130.1, | 65.8, 65.8, | 65.8, 65.8, | 65.8, 65.8, |
| 66.4 | 135.2 | 136.2 | 135.7 | |
| β (°) | 95.6 | |||
| No. of unique reflections | 72234 (6728) | 43643 (4390) | 51614 (5123) | 38697 (3888) |
| Redundancy | 3.0 (2.7) | 5.6 (5.8) | 4.9 (4.4) | 3.4 (3.3) |
| Completeness (%) | 98.0 (91.5) | 99.8 (100.0) | 99.5 (98.9) | 99.4 (100.0) |
| Mean I/σ(I) | 18.1 (3.1) | 42.9 (4.5) | 42.3 (3.6) | 29.2 (3.3) |
| Rmerge (%) | 5.6 (20.7) | 5.9 (46.7) | 3.5 (37.2) | 3.9 (46.3) |
| Refinement | ||||
| No. of chain(s) | 4 | 2 | 2 | 2 |
| No. of reflections | 70362 (6036) | 42679 (3982) | 50837 (3310) | 37623 (3499) |
| Rwork (95% of data) | 0.176 (0.230) | 0.191 (0.251) | 0.206 (0.28) | 0.197 (0.279) |
| Rfree (5% of data) | 0.220 (0.276) | 0.232 (0.287) | 0.239 (0.309) | 0.235 (0.291) |
| R.m.s.d. bonds (Å) | 0.020 | 0.010 | 0.008 | 0.010 |
| R.m.s.d. angles (°) | 1.7 | 1.3 | 1.2 | 1.3 |
| Ramachandran plot (%) | ||||
| Most favored (%) | 97.3 | 96.7 | 97.5 | 96.6 |
| Allowed (%) | 2.2 | 2.8 | 2.1 | 2.8 |
| Disallowed (%) | 0.5 | 0.5 | 0.4 | 0.6 |
| Mean B (Å2)/atoms | ||||
| Protein atoms | 27.1/8766 | 38.0/4310 | 39.8/4129 | 46.4/4300 |
| Ligand atoms | 90.0/58 | 154.0/30 | ||
| Water molecules | 38.2/651 | 51.2/624 | 50.8/415 | 57.4/360 |
| PDB ID code | 4KT9 | 4W4R | 3WBV | 4W4S |
Values in parentheses are for the outer-most resolution shells.