Table 2. Data-processing statistics from autoPROC and refinement statistics from Phenix .
The statistics are based on the calculations from autoPROC and MolProbity. Values in parentheses are for the highest resolution shell.
| Native | Bromide-soaked | SeMet-labelled | |
|---|---|---|---|
| Data collection | |||
| Space group | P1 | P1 | P1 |
| a, b, c (Å) | 38.92, 50.79, 76.05 | 39.07, 51.08, 75.73 | 38.89, 50.31, 75.22 |
| α, β, γ (°) | 103.52, 101.90, 95.26 | 103.38, 101.52, 96.66 | 104.86, 101.36, 94.91 |
| Resolution (Å) | 71.9–1.46 (1.60–1.46) | 49.0–1.68 (1.82–1.68) | 48.1–1.89 (2.11–1.89) |
| R merge † | 0.05 (0.95) | 0.08 (1.77) | 0.07 (0.76) |
| R meas ‡ | 0.06 (1.15) | 0.09 (2.05) | 0.09 (1.08) |
| R p.i.m. § | 0.03 (0.63) | 0.04 (1.01) | 0.07 (0.76) |
| Mean I/σ(I) | 15.9 (1.6) | 13.9 (1.0) | 9.2 (1.2) |
| CC1/2 | 1.00 (0.63) | 1.00 (0.4) | 1.00 (0.47) |
| Total reflections | 456719 (20265) | 393818 (19421) | 86502 (4041) |
| Unique reflections | 64028 (3201) | 48934 (2447) | 24291 (1216) |
| Completeness (spherical) (%) | 67.2 (14.2) | 78.2 (19.1) | 56.6 (10.0) |
| Completeness (ellipsoidal) (%) | 83.5 (40.3) | 90.0 (44.7) | 85.3 (38.8) |
| Multiplicity | 7.1 (6.3) | 8.0 (7.9) | 3.6 (3.3) |
| Anomalous completeness (spherical) (%) | 66.5 (14.0) | 76.4 (18.5) | 55.8 (9.7) |
| Anomalous completeness (ellipsoidal) (%) | 82.7 (39.8) | 87.9 (43.4) | 84.1 (38.0) |
| Anomalous multiplicity | 3.6 (3.2) | 4.1 (4.1) | 1.8 (1.7) |
| Refinement | |||
| Resolution (Å) | 37.67–1.65 [native data set] | ||
| R work ¶ | 0.21 | ||
| R free ¶ | 0.23 | ||
| R.m.s.d., bonds (Å) | 0.002 | ||
| R.m.s.d., angles (°) | 0.47 | ||
| Ramachandran favoured (%) | 98.51 | ||
| Ramachandran outliers (%) | 0.33 | ||
| Rotamer outliers (%) | 0.19 | ||
| Clashscore | 1.64 | ||
| Average B factor (Å2) | 27.77 | ||
| Cβ outliers | 0 | ||
Rmerge = \textstyle \sum_{hkl}\sum_{i}|I_{i}(hkl)- \langle I(hkl)\rangle|/\textstyle \sum_{hkl}\sum_{i}I_{i}(hkl).
Rmeas = \textstyle \sum_{hkl}\{N(hkl)/[N(hkl)-1]\}^{1/2}\sum_{i}|I_{i}(hkl)- \langle I(hkl)\rangle|/\textstyle \sum_{hkl}\sum_{i}I_{i}(hkl).
Rp.i.m. = \textstyle \sum_{hkl}\{1/[N(hkl)-1]\}^{1/2}\textstyle\sum_{i}|I_{i}(hkl)- \langle I(hkl)\rangle|/\textstyle \sum_{hkl}\sum_{i}I_{i}(hkl).
Rwork = \textstyle \sum_{hkl}\big ||F_{\rm obs}|-|F_{\rm calc}|\big |/ \textstyle \sum_{hkl}|F_{\rm obs}|; R free is equivalent to R work, with 5% of data excluded from refinement process. |F obs| and |F calc| represent the observed and calculated structure-factor amplitudes, respectively.