Table 2. Refinement statistics.
| Number of nonhydrogen atoms | 8,179 |
| Number of water molecules | 637 |
| Average temperature factor, Å2 | 35.4 |
| Resolution range,* Å | 40.0-1.95 (2.00-1.95) |
| R factor,*† % | 19.1 (23.7) |
| Number of reflections* | 78,514 (6,082) |
| Rfree,*‡ % | 24.9 (27.2) |
| Number of reflections* | 4,353 (315) |
| Estimated overall coordinate error based on Rfree, Å | 0.156 |
| rms deviations from ideal values | |
| Bond length, Å | 0.025 |
| Bond angles, ° | 1,936 |
| Ramachandran plot (non-Gly, non-Pro residues), % | |
| Residues in most favored regions | 96.1 |
| Residues in additionally allowed regions | 3.9 |
| Others | 0.0 |
*
Values for the highest resolution shell are given in parentheses.
†
R factor = ∑∥Fobs| - |Fcalc∥/∑|Fobs|.
‡
Rfree was calculated for 5% of reflections randomly excluded from the refinement.