Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell. R factors and correlation coefficients are calculated with riding H atoms present in the model.
| Wavelength () | 0.9795 |
| Resolution range () | 83.272.10 (2.152.10) |
| Unit-cell parameters (, ) | a = b = 88.23, c = 252.01, = = = 90 |
| Space group | P43212 |
| Unique reflections | 59035 |
| Multiplicity | 12.5 |
| Completeness (%) | 100 (100) |
| Mean I/(I) | 8.6 (2.0) |
| Wilson B factor (2) | 47.1 |
| Mosaicity () | 0.1 |
| R merge | 0.067 (0.993) |
| R r.i.m. † | 0.072 (1.006) |
| R p.i.m. ‡ | 0.021 (0.276) |
| CC1/2 § | 0.999 (0.934) |
| CC*§ | 1.000 (0.983) |
| CCwork § | 0.948 (0.917) |
| CCfree § | 0.947 (0.902) |
| R work ¶ | 0.1845 |
| R free ¶ | 0.2104 |
| No. of test reflections | 3023 |
| No. of refined atoms | 5098 |
| Protein residues | 650 |
| Ligand atoms | 92 |
| Ligand occupancy | 0.95 |
| Solvent molecules | 102 |
| Average B factor (2) | |
| Protein | 60.7 |
| Ligand | 97.9 |
| R.m.s.d.bonds () | 0.003 |
| R.m.s.d.angles () | 0.731 |
| Ramachandran plot | |
| Favored | 98.4 |
| Allowed | 1.6 |
| Outliers | 0.0 |
| MolProbity clashscore†† | 0.7 |
