Table 1.
Data collection and refinement statistics
| Parameter | Native | Seleno-Met |
|---|---|---|
| Data collection | ||
| Space group | P212121 | P212121 |
| Cell Dimensions (Å) | a = 95.79, b = 114.89, c = 139 | a = 96.18, b = 116.84, c = 138.65 |
| Wavelength (Å) | 1.0 | 1.0 |
| Anomalous scatterer | - | Se |
| Resolution (Å) | 50.0-2.8 | 50.0-3.2 |
| Outer shell resolution (Å)a | 2.9-2.8 | 3.31-3.2 |
| No. of unique reflections | 37166 (3101) | 24009 (1781) |
| Redundancy | 5.9 | 5.8 |
| Rmergeb | 0.68 (0.295) | 0.142 (0.653) |
| Completeness (%) | 100 (96.6) | 99.7 (69.6) |
| I/σI | 23.5 (3.1) | 10.16 (1.2) |
| Refinement | ||
| Resolution range (Å) | 50-3.0 | |
| No. of reflections (test set) | 35024 (3501) 0 |
|
| Rfactor/Rfree (%) | 28.5/31.5 | |
| No. of residues | 1006 | |
| No. of water molecules | 358 | |
| B factor (Å2) | ||
| Protein atoms | 64.6 | |
| Water atoms | 45.0 | |
| Stereochemistry | ||
| rmsd bond length (Å) | 0.01 | |
| rmsd bond angle (°) | 1.6 | |
| Ramachandran Plot | ||
| Prefered regions (%) | 66.9 | |
| Allowed regions (%) | 33.1 | |
a Numbers in parentheses are values in the highest resolution shell.
b Rmerge = ∑ | Iobs - <I>|/∑ <I> summed over all observations and reflections