Table 1. Data-collection and processing statistics.
Values in parentheses are for the highest resolution shell.
| SeMet derivative | |||
|---|---|---|---|
| Native | Peak | Remote | |
| No. of crystals | 1 | 1 | 1 |
| Beamline | Beamline 5.0.2, ALS, Berkeley | Beamline 5.0.2, ALS, Berkeley | Beamline 5.0.2, ALS, Berkeley |
| Wavelength (Å) | 1.0000 | 0.9797 | 1.0000 |
| Detector | ADSC Quantum 315 area detector | ADSC Quantum 315 area detector | ADSC Quantum 315 area detector |
| Crystal-to-detector distance (mm) | 250 | 250 | 250 |
| Rotation range per image (°) | 1 | 1 | 1 |
| Total rotation range (°) | 440 | 220 | 220 |
| Exposure time per image (s) | 5 | 3 | 3 |
| Resolution range (Å) | 50.00–2.50 (2.59–2.50) | 50.00–3.20 (3.31–3.20) | 50.00–3.20 (3.31–3.20) |
| Space group | C2 | C2 | C2 |
| Unit-cell parameters (Å, °) | a = 226.2, b = 226.8, c = 113.7, β = 94.7 | a = 232.1, b = 233.1, c = 114.5, β = 94.7 | a = 231.8, b = 232.0, c = 114.3, β = 94.7 |
| Solvent content (%) | 56.5 | 59.1 | 58.7 |
| Matthews coefficient (Å3 Da−1) | 2.83 | 3.01 | 2.98 |
| Mosaicity (°) | 0.65 | 0.76 | 0.69 |
| Total no. of measured intensities | 853274 | 467420 | 453221 |
| Unique reflections | 194323 (19297) | 99366 (9865) | 98514 (9788) |
| Multiplicity | 4.4 (4.1) | 4.7 (4.7) | 4.6 (4.6) |
| Mean I/σ(I) | 13.0 (3.6) | 8.5 (2.8) | 11.9 (6.6) |
| Completeness (%) | 99.9 (99.7) | 99.8 (99.6) | 99.8 (99.7) |
| Rmerge† (%) | 11.6 (30.7) | 18.3 (47.9) | 12.3 (23.3) |
| Overall B factor from Wilson plot‡ (Å2) | 26.6 | 38.5 | 30.8 |
†
R
merge = 
, where Ii(hkl) is the ith observation of reflection hkl and 〈I(hkl)〉 is the weighted average intensity for all observations i of reflection hkl.
‡
Overall B factors from the Wilson plot were calculated using phenix.xtriage from the PHENIX suite (Adams et al., 2010 ▶).