Table 2.
Data collection and refinement statistics
| S65T/H148D(pH 5.6) | S65T/H148D(pH 10.0) | S65T/H148N(pH 5.0) | S65T/H148N(pH 9.5) | H148D(pH 9.0) | |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| Cell dimensions | |||||
| a, b, c (Å) | 51.1,63.0,68.7 | 50.9,62.6,69.9 | 51.2,62.5,68.9 | 50.7,62.4,68.6 | 50.7,62.6,68.6 |
| Resolution (Å) | 50–1.50(1.55–1.50) | 50–1.24(1.28–1.24) | 34–1.40(1.45–1.40) | 10–1.20(1.24–1.20) | 50–1.36(1.41–1.36) |
| Rsym or Rmerge (%) | 4.9 (42.3) | 4.4 (32.9) | 5.5 (50.8) | 5.3 (33.4) | 4.9 (31.9) |
| I/σI | 35.0 (2.1) | 42.9 (2.7) | 11.0 (2.0) | 17.5 (3.9) | 55.7 (8.4) |
| Completeness (%) | 94.7 (68.6) | 93.7 (61.8) | 98.1 (85.9) | 94.5 (93.3) | 96.0 (86.9) |
| Redundancy | 3.2 (2.2) | 3.5 (2.2) | 6.4 (3.9) | 6.5 (6.2) | 3.7 (3.6) |
| Refinement | |||||
| Resolution (Å) | 6–1.50 | 10–1.24 | 6–1.40 | 10–1.20 | 10–1.36 |
| No. reflections | 34,193 | 59,945 | 43,438 | 61,533 | 45,807 |
| Rwork/Rfree | 17.2/24.4 | 15.47/20.4 | 17.7/24.1 | 15.2/20.9 | 15.1/21.6 |
| No. atoms | |||||
| Protein | 1769 | 1773 | 1799 | 1808 | 1797 |
| Water | 294 | 249 | 237 | 324 | 267 |
| B-factors (Å2) | |||||
| Protein | 27.0 | 18.1 | 28.7 | 19.0 | 21.9 |
| Water | 40.1 | 32.0 | 43.8 | 37.4 | 36.5 |
| R.m.s. deviations | |||||
| Bond length (Å) | 0.017 | 0.013 | 0.020 | 0.013 | 0.011 |
| Bond angle (Å) | 1.8(°) | 0.031 | 1.9 (°) | 0.031 | 0.029 |
Values in parenthesis indicate statistics for the highest resolution shell.