Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Native | QZ-Ala | QZ-Val | QZ-Leu | QZ-Phe | |
|---|---|---|---|---|---|
| Data collection | |||||
| Wavelength () | 0.9795 | 0.9796 | 0.979 | 0.979 | 0.980 |
| Beamline | 11-1, SSRL | 08ID, CLS | 08ID, CLS | 11-1, SSRL | 11-1, SSRL |
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| Unit-cell parameters | |||||
| a () | 88.0 | 85.6 | 88.7 | 91.3 | 86.3 |
| b () | 139.2 | 138.4 | 138.7 | 138.5 | 138.4 |
| c () | 186.0 | 183.7 | 190.0 | 195.6 | 185.0 |
| = = () | 90 | 90 | 90 | 90 | 90 |
| Resolution range () | 86.33.4 (3.63.4) | 92.23.8 (4.03.8) | 88.73.6 (3.83.6) | 113.13.8 (4.03.8) | 86.33.8 (4.03.8) |
| No. of crystals | 1 | 3 | 1 | 1 | 1 |
| R merge (%) | 8.4 (73.0) | 9.8 (68.4) | 7.9 (64.9) | 5.2 (73.0) | 5.8 (69.6) |
| R p.i.m. (%) | 4.4 (38.3) | 3.4 (25.8) | 4.1 (35.0) | 3.5 (46.4) | 3.1 (36.6) |
| Observed reflections | 150254 | 198281 | 120622 | 73344 | 97970 |
| Unique reflections | 31984 | 22299 | 26969 | 23166 | 22385 |
| Mean I/(I) | 8.1 (1.8) | 11.9 (2.8) | 8.4 (2.0) | 9.8 (1.7) | 10.9 (2.2) |
| Completeness (%) | 99.3 (100) | 99.6 (99.9) | 97.4 (98.5) | 92.4 (95.8) | 99.4 (100) |
| Multiplicity | 4.7 (4.6) | 8.9 (7.7) | 4.5 (4.3) | 3.2 (3.2) | 4.4 (4.4) |
| Refinement | |||||
| Resolution range () | 77.43.4 (3.53.4) | 91.83.8 (3.93.8) | 78.43.6 (3.73.6) | 49.63.8 (3.93.8) | 76.93.8 (3.93.8) |
| Reflections in working set | 31868 | 22236 | 26927 | 22913 | 22339 |
| Reflections in test set (%) | 5.1 | 5.1 | 5.1 | 5.1 | 5.1 |
| R work/R free (%) | 26.0/29.1 | 26.3/29.5 | 26.1/28.2 | 29.2/32.1 | 25.9/29.3 |
| R.m.s deviations | |||||
| Bond lengths () | 0.007 | 0.004 | 0.004 | 0.004 | 0.004 |
| Bond angles () | 1.026 | 0.765 | 0.801 | 0.758 | 0.755 |
| B (2) | 99.3 | 156.3 | 160.8 | 182.5 | 177.1 |
| Ramachandran statistics | |||||
| Outliers (%) | 0 | 0 | 0 | 0 | 0 |
| Favoured (%) | 95.9 | 95.7 | 95.3 | 95.3 | 95.7 |
| Rotamer outliers (%) | 1.0 | 0.3 | 0.5 | 0.4 | 0.2 |
| C deviations | 0 | 0 | 0 | 0 | 0 |