Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Beamline | ID23-2, ESRF |
| Wavelength () | 0.873 |
| Resolution () | 80.02.85 (2.922.85) |
| Space group | P1 |
| Unit-cell parameters (, ) | a = 61.91, b = 62.15, c = 81.26, = 78.6, = 86.2, = 59.9 |
| Molecules per asymmetric unit | 12 |
| Unique reflections | 156571 (9573) |
| Completeness (%) | 92.9 (83.7) |
| R meas † | 0.138 (0.351) |
| R merge ‡ | 0.128 (0.323) |
| Multiplicity | 7.03 (6.43) |
| I/(I) | 14.22 (5.60) |
| R work §/R free ¶ | 0.207/0.250 |
| R.m.s.d. bonds () | 0.010 |
| R.m.s.d. angles () | 1.055 |
| Atoms (non-H) | 6563 |
| Solvent molecules | 71 |
| Ramachandran plot (from MolProbity) | |
| Outliers (%) | 0 |
| Favoured (%) | 92.9 |
| Rotamer outliers (%) | 0.4 |
| PDB code | 3qhs |
R
meas =
.
R
merge =
.
R
cryst =
.
R free is the cross-validation R factor computed for a test set of reflections (5%) which were omitted in the refinement process.