Table 1.
Crystallographicdata collection and refinement statistics.
| Data collection | Value |
|---|---|
| Resolution (Å) | 49.4-1.90 (1.95-1.90) |
| Wavelength (Å) | 10 000 |
| Space group | P21 21 21 |
| Unit cell a, b, c (Å) | 68.7, 93.2, 110.4 |
| Completeness (%) | 100 (99.5) |
| Redundancy | 13.2 (12.5) |
| No. of observations/unique reflections | 743 962/56 379 |
| <I/σ(I)> | 9.9 (1.6) |
| CC (1/2) (%) | 99.5 (59.8) |
| R merge (I) (%) | 25.5 (177.7) |
| Rcryst (F) (%) | 17.9 (28.6) |
| Rfree (F) (%) | 22.5 (21.4) |
| No. of nonhydrogen atoms | 5 539 |
| No. of water molecules | 779 |
| R.m.s deviations | |
| Bond lengths (Å) | 0.010 |
| Bond angles (°) | 1.09 |
| Mean B-factor, all atoms (Å2) | 24.2 |
| Mean B-factor, protein chain A, H, L (Å2) | 21.4, 21.8, 23.1 |
| Mean B-factor, solvent (Å2) | 36.2 |
| Mean B-factor, others (Å2) | 37.3 |
| Ramachandran plot quality ∗ | |
| Favored regions (%) | 98.1 |
| Allowed regions (%) | 1.9 |
| Outliers (%) | 0 |
Values in parentheses are for highest-resolution shell.
R.m.s., root mean square.
∗
Calculated using a local Molprobity server.