Table 1.
X-ray data collection and refinement
| Single wavelength |
MAD (Se) |
||||
|---|---|---|---|---|---|
| Native1 | Native2 (Se) | Inflection | Peak | Remote | |
| Crystallographic data | |||||
| Beamline | SSRL/11-1 | ALS/8.2.2 | SSRL/11-1 | SSRL/11-1 | SSRL/11-1 |
| Wavelength, Å | 0.97945 | 1.00000 | 0.97920 | 0.97895 | 0.91837 |
| a, b, c, Å | 65.5, 123.0, 176.4 | 65.8, 122.8, 178.9 | 65.4, 122.7, 178.0 | 65.4, 122.7, 178.0 | 65.4, 122.7, 178.0 |
| Resolution, Å | 2.56 | 2.74 | 3.0 | 3.0 | 3.0 |
| Unique reflections | 46,444 | 37,483 | 55,241 | 55,152 | 55,389 |
| Redundancy | 4.2 | 3.8 | 4.1 | 4.1 | 4.2 |
| Completeness, % | 99.2 (95.4) | 96.3 (74.2) | 99.2 (94.5) | 99.1 (94.0) | 99.6 (98.2) |
| I/σ | 21.6 (2.1) | 19.0 (2.5) | 18.2 (1.7) | 19.1 (2.0) | 17.4 (1.9) |
| Rsym,* % | 5.8 (59.3) | 5.6 (39.8) | 6.7 (55.6) | 6.8 (55.3) | 7.1 (57.0) |
| Refinement | |||||
| Resolution, Å | 50–2.56 | 50–2.65 | |||
| Rcryt/Rfree† | 22.1/27.6 | 23.4/26.9 | |||
| Bond length deviation, Å | 0.007 | 0.008 | |||
| Bond angle deviation, ° | 1.2 | 1.4 | |||
| Average B factor, Å2 | 63.0 | 77.7 | |||
| Minimum B factor, Å2 | 23.6 | 31.4 | |||
| Maximum B factor, Å2 | 138.7 | 156.0 | |||
| Residues in core ϕ–ψ region, % | 87.0 | 84.4 | |||
| Residues in disallowed regions, % | 0.0 | 0.0 | |||
Values in parentheses are for high-resolution bin.
*Rsym = ΣhΣi|Ii(h) − 〈I(h)〉|ΣhΣiIi(h), where Ii(h) is the ith measurement and 〈I(h)〉 is the mean of all measurements of I(h) for Miller indices h.
†Rcryt = Σ(|Fobs| − k|Fcalc|)/ΣFobs|. Rfree is the R value obtained for a test set of reflection (10% of total) not used during refinement.