Table 1.
Data Collection and Refinement Statistics.
| Se-labeled | Native | |
|---|---|---|
| Data Collection | ||
| Beamline | PF BL-5A | PF BL-5A |
| Wavelength (Å) | 0.97935 | 1.00000 |
| Space group | P21 | P212121 |
| Unit-cell parameters (Å) | a = 66.6, b = 64.5, c = 70.4 | a = 64.6, b = 80.9, c = 109.5 |
| (°) | β = 106.5 | |
| Resolution (Å)a | 50.0−2.50 (2.56−2.50) | 50.0−1.60 (1.64−1.60) |
| No. of unique reflections | 38794 | 76300 |
| Completeness (%)a | 99.8 (99.7) | 99.9 (100.0) |
| R sym a,b | 0.081 (0.128) | 0.053 (0.305) |
| 〈I/σ(I)〉a | 19.80 (13.24) | 25.71 (6.60) |
| Redundancy | 7.4 | 7.2 |
| Refinement | ||
| R work/R free(%) | 17.6/20.6 | |
| No. of atoms | ||
| Protein | 3753 | |
| Water | 670 | |
| RMSDc | ||
| Bond length (Å) | 0.008 | |
| Bond angle (°) | 1.180 | |
| Ramachandran plot (%) | ||
| Favored | 97.4 | |
| Allowed | 2.6 | |
| Disallowed | 0 | |
| PDB code | 5WUT | |
aValues in parentheses are for the highest resolution shell.
b R sym = Σhkl [(Σi |I i − 〈I〉|)/Σi I i], where I i is the ith intensity measurement of the reflection hkl, including symmetry-related reflections, and 〈I〉 is its average.
cRMSD, root-mean-square deviation.