Table 1. X-ray diffraction data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Protein | Wild type | Y134A | Y134A | Q125A-Y134A | Q125A-Y134A |
|---|---|---|---|---|---|
| Condition | Low salt | Low salt | High salt | Low salt | High salt |
| PDB code | 4w8q | 5kf3 | 5kkd | 5keh | 5sz8 |
| Data collection | |||||
| Beamline | 23-ID-B, GM/CA-CAT, APS | 21-ID-F, LS-CAT, APS | 21-ID-F, LS-CAT, APS | 21-ID-F, LS-CAT, APS | 21-ID-F, LS-CAT, APS |
| Wavelength (Å) | 1.03 | 0.98 | 0.98 | 0.98 | 0.98 |
| Space group | P2 | P22121 | P41212 | P2 | P41212 |
| Unit-cell parameters | |||||
| a (Å) | 59.7 | 33.9 | 69.1 | 51.6 | 69.23 |
| b (Å) | 34.3 | 59.8 | 69.1 | 33.6 | 69.23 |
| c (Å) | 68.3 | 115.8 | 234.5 | 59.6 | 234.86 |
| β (°) | 99.2 | 100.7 | |||
| No. of unique reflections | 49625 | 12612 | 33020 | 29433 | 51639 |
| Resolution limit (Å) | 1.43 (1.46–1.43) | 2.20 (2.24–2.20) | 2.13 (2.17–2.13) | 1.55 (1.58–1.55) | 1.83 (1.86–1.83) |
| Completeness (%) | 97.2 (74.9) | 99.7 (98.4) | 100.0 (100.0) | 99.8 (100.0) | 99.9 (100) |
| Multiplicity | 6.9 (4.4) | 8.8 (7.5) | 24.1 (20.1) | 7.4 (7.1) | 22.0 (22.1) |
| 〈I/σ(I)〉 | 25.4 (2.2) | 23.0 (10.2) | 32.0 (3.2) | 18.6 (12.8) | 38.2 (3.3) |
| R merge (%) | 7.8 (81.4) | 9.4 (20.7) | 12.9 (78.8) | 7.4 (25.2) | 8.5 (80.3) |
| R p.i.m. (%) | 3.2 (43.0) | 3.2 (7.7) | 2.6 (16.8) | 3.0 (10.1) | 1.8 (16.7) |
| Refinement | |||||
| Resolution range (Å) | 29.7–1.43 | 32.5–2.20 | 47.8–2.13 | 35.2–1.55 | 44.8–1.83 |
| R free (%) | 16.3 | 20.7 | 19.5 | 18.0 | 20.6 |
| R work (%) | 13.9 | 17.3 | 17.0 | 14.7 | 17.8 |
| No. of atoms | |||||
| Total | 2062 | 1890 | 3135 | 2099 | 3239 |
| Protein | 1781 | 1725 | 2968 | 1874 | 2968 |
| Water | 281 | 165 | 162 | 225 | 261 |
| Ramachandran plot† | |||||
| Favoured (%) | 98.7 | 98.7 | 97.8 | 98.8 | 97.8 |
| Allowed (%) | 1.3 | 1.3 | 2.2 | 0.8 | 2.2 |
| Outliers (%) | 0 | 0 | 0 | 0.4 | 0 |
| Average B factors (Å2) | |||||
| Protein | 22.5 | 22.1 | 44.3 | 18.0 | 43.1 |
| Water | 38.9 | 33.1 | 47.4 | 34.1 | 49.7 |
| R.m.s.d.† | |||||
| Bond lengths (Å) | 0.016 | 0.004 | 0.007 | 0.016 | 0.017 |
| Bond angles (°) | 1.52 | 0.641 | 0.818 | 1.37 | 1.479 |
| Coordinate error (Å) | 0.11 | 0.20 | 0.17 | 0.12 | 0.21 |
†
Root-mean-square deviations, coordinate error estimates and Ramachandran plot data were obtained from PHENIX (Adams et al., 2010 ▸).