Table 2.
NiSOD mutant Data Collection and Refinement Statistics
| Data Collection | ||||
|---|---|---|---|---|
| In House | Synchrotron | |||
| NiSOD mutant | Y9F (Cl) | Y9F (Cl) | Y9F (Br) | D3A |
| Wavelength (Å) | 1.5418 | 0.9184 | ||
| Resolution (Å) (last shell) | 50–2.01 (50–2.02) | 20.9–1.87 (1.94–1.87) | (1.94–1.87) | 21.57–1.90 (1.97–1.90) |
| Cell parameters (C2221) a, b, c (Å) | 60.09, 112.57, 111.87 | 59.87, 111.58, 111.55 | 59.99, 112.46, 110.96 | 59.99, 112.27, 111.70 |
| No. of observations | 118668 | 197247 | 127478 | 238695 |
| No. of unique observations (last shell) | 23158 (2175) | 28883 (2637) | 29651 (2757) | 28277 (1978) |
| Multiplicity (last shell) | 3.8 (2.7) | 6.9 (5.4) | 4.3 (3.2) | 8.0 (7.2) |
| Completeness (%)(last shell) | 99.2 (97.8) | 92.6 (84.8) | 94.2 (89.1) | 99.4 (95.5) |
| Rsym (last shell) | 0.050 (0.440) | 0.029 (0.361) | 0.038 (0.732) | 0.046 (0.929) |
| I/σI (last shell) | 21.9 (2.4) | 42.6 (4.5) | 28.5 (1.6) | 41.6 (2.3) |
| Refinement | ||||
| Rwork/Rfree (%) | 17.03/24.14 | 17.90/24.78 | 18.16/23.60 | |
| Ave B-factor (Å2) | 30.5 | 29.6 | 39.5 | |
| # of atoms | 3213 | 3249 | 3058 | |
| # of water | 396 | 453 | 318 | |