Table 3. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Variant | D499N | W527H | GGG | S531E |
|---|---|---|---|---|
| Resolution range (Å) | 39.44–2.15 (2.20–2.15) | 54.18–2.26 (2.28–2.26) | 39.06–2.32 (2.38–2.32) | 39.54–2.42 (2.48–2.42) |
| Completeness (%) | 98.5 | 90.4 [ellipsoidal] | 89.4 | 98.7 |
| No. of reflections | ||||
| Working set | 147251 (10216) | 84583 (1469) | 175816 (11360) | 173222 (11316) |
| Test set | 1982 (134) | 4187 (78) | 2000 (130) | 2006 (141) |
| Final R cryst | 0.230 (0.3329) | 0.225 (0.256) | 0.191 (0.249) | 0.208 (0.267) |
| Final R free | 0.253 (0.4128) | 0.264 (0.336) | 0.251 (0.305) | 0.260 (0.361) |
| No. of non-H atoms | ||||
| Total | 13236 | 13016 | 29007 | 28375 |
| Protein | 12735 | 12811 | 28473 | 27957 |
| Ligand | 148 | 112 | 152 | 168 |
| Water | 353 | 195 | 382 | 250 |
| R.m.s. deviations | ||||
| Bonds (Å) | 0.011 | 0.012 | 0.012 | 0.013 |
| Angles (°) | 1.142 | 1.268 | 1.252 | 1.318 |
| Average B factors (Å2) | ||||
| Protein | 40.6 | 36.7 | 44.76 | 55.42 |
| Ramachandran plot | ||||
| Most favored (%) | 97.13 | 98.05 | 96.65 | 95.23 |
| Allowed (%) | 2.5 | 1.64 | 2.97 | 3.88 |