Table 1. X-ray data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| PDB code | 5buf |
| Data collection | |
| Space group | P212121 |
| Unit-cell parameters (Å) | a = 73.9, b = 103.4, c = 113.2 |
| Completeness (%) | 96.9 (99.0) |
| Resolution range (Å) | 34.79–2.37 (2.41–2.37) |
| Total No. of reflections | 261575 |
| No. of unique reflections | 34884 (1759) |
| Multiplicity | 7.5 (6.3) |
| R meas | 0.080 (0.42) |
| 〈I/σ(I)〉 | 17.5 (4.7) |
| Wilson B factor (Å2) | 28.9 |
| Refinement | |
| Resolution range (Å) | 4.79–2.37 (2.44–2.37) |
| Completeness (%) | 97.0 (99.0) |
| No. of reflections, working set | 33045 |
| No. of reflections, test set | 1748 |
| R cryst/R free | 0.1833 (0.2103)/0.2285 (0.2518) |
| No. of non-H atoms | |
| Protein | 6572 |
| Ion | 64 |
| Water | 423 |
| Model geometry (r.m.s. deviations from ideal) | |
| Bonds (Å) | 0.004 |
| Angles (°) | 0.83 |
| Average B factors (Å2) | |
| Protein | 36.2 |
| Ion | 39.0 |
| Water | 33.0 |
| Ramachandran plot† (%) | |
| Favored | 98.0 |
| Allowed | 1.2 |
| Outliers | 0.34 |
| MolProbity clashscore† | 0.53 |
| Rotamer outliers† (%) | 0.72 |
†
As calculated by MolProbity; MolProbity clashscore corresponds to the 100th percentile (i.e. the best) among structures of comparable resolution.