TABLE 1.
Data collection and refinement statistics
| Wild type | W117A | |
|---|---|---|
| Data collection | ||
| Beam line | ALS 5.01 | SSRL BL11-1 |
| Wavelength (Å) | 0.97740 | 0.97945 |
| Space group | P3121 | P212121 |
| Cell dimensions; a, b, c (Å) | 67.54, 67.54, 187.37 | 49.0, 124.2, 140.4 |
| Resolution (Å) | 2.41 | 2.42a |
| Resolution highest shell (Å) | (2.48-2.41) | (2.51-2.42) |
| Rmerge | 0.066 (0.46) | 0.13 (0.78) |
| I/σI | 14.3 (2.8) | 5.6 (1.6) |
| Completeness (%) | 99.8 (100) | 97.5 (99.0) |
| Redundancy | 4.7 (4.9) | 3.8 (4.0) |
| Refinement | Refmac 5.8 | Phenix-1.9 |
| Reflections | 18,841 | 32,648 |
| Rwork/Rfree | 20.7/24.5 | 22.9/25.8 |
| No. of non-H atoms | ||
| Protein | 2877 | 6010 |
| Water | 8 | 168 |
| Non-water ligands | 12 | 11 |
| B-factors | ||
| Wilson | 52.8 | 37.4 |
| Protein | 66.1 | 48.6 |
| Waters | 48.9 | 39.5 |
| Non-water ligands | 47.0 | 47.5 |
| Root mean square deviation | ||
| Bond lengths (Å) | 0.007 | 0.004 |
| Bond angles (°) | 1.37 | 0.88 |
| Ramachandran favored/outliers (%) | 98.0/2.0 | 97.5/0.0 |
a The W117A data were slightly anisotropic. The estimates of resolution (from the I/σI > 2.0 analysis) in reciprocal lattice directions were 2.7, 2.4, and 2.4 Å.