TABLE 1.
Data collection and refinement statistics
| Parameter or statistic | Value(s) for parameter or statistica |
|---|---|
| Data collection parameters | |
| Wavelength (Å) | 1.0332 |
| CCD detectorb | Rayonix MarMosaic 300 |
| Distance from sample to detector (mm) | 400 |
| Exposure time per frame (s) | 3 |
| Oscillation angle per frame (°) | 0.2 |
| No. of frames collected | 450 |
| Data reduction and refinement statistics | |
| Resolution range (Å) | 50-2.5 (2.59-2.50) |
| Space group | P21221 |
| No. of frames used | 1-250 |
| Cell dimensions (a, b, c) (Å) | 235.9, 245.5, 268.5 |
| Mosaicity (°) | 0.42 |
| No. of observed reflections | 896,125 |
| No. of unique reflections | 338,268 (23,750) |
| Redundancy | 2.6 (1.5) |
| Completeness (%) | 64.4 (45.5) |
| 〈I〉/〈σ(I)〉c | 8.10 (1.35) |
| Rsym = ∑‖(I − 〈I〉)∑‖(I) | 0.107 (0.598) |
| No. of residues/no. of atoms | 299/2,396 |
| No. of metal ions | 3 |
| No. of water molecules | 159 |
| Final R-factor | 0.2778 (0.3758) |
| Rfreed | 0.2851 (0.3764) |
| RMSD bond lengths (Å) | 0.0063 |
| RMSD bond angles (°) | 1.4116 |
| Residues in most favored regions (%)/residues in additionally allowed | |
| regions (%)e | 89.5/10.5 |
a
Values in parentheses refer to the highest-resolution shell.
b
CCD detector, charge-coupled-device detector.
c
I is the intensity of a reflection, and 〈I〉 is the average intensity.
d
The test set contains 1.3% of observed unique reflections.