Table 1.
Data collection, phasing, and refinement statistics
| Native I | Native II | EMP | PEDD | MMC | |
|---|---|---|---|---|---|
| Resolution, Å | 30–2.04 | 30–2.6 | 30–3.0 | 30–3.0 | 30–3.0 |
| Unit cell | |||||
| a, Å | 99.49 | 99.49 | 99.11 | 98.80 | 98.56 |
| c, Å | 214.49 | 210.38 | 211.58 | 209.16 | 213.07 |
| No. unique reflections | 58,964 | 31,819 | 19,897 | 19,960 | 18,235 |
| Rsym* | 6.2 | 5.1 | 7.6 | 9.4 | 10.2 |
| (Outer shell) | (21.7) | (9.4) | (11.7) | (12.8) | (22.6) |
| Completeness, % | 86.4 | 96.4 | 91.4 | 92.3 | 84.5 |
| (Outer shell) | (50.6) | (77.0) | (67.1) | (77.8) | (47.1) |
| Redundancy | 8.0 | 12.6 | 6.7 | 5.2 | 4.0 |
| I/σ(I) | 24.9 | 44.3 | 28.8 | 28.5 | 11.3 |
| (Outer shell) | (2.1) | (14.8) | (11.4) | (9.5) | (2.0) |
| No. phasing sites | 2 | 4 | 5 | 2 | |
| Phasing power† | |||||
| Centric | 1.00 | 0.64 | 0.73 | 0.84 | |
| Acentric | 1.40 | 0.90 | 0.54 | 0.22 | |
| Mean figure of merit | 0.52 | ||||
| R/Rfree‡, % | 20.2/25.1 | ||||
| No. protein atoms | 6,960 | ||||
| No. nonprotein atoms | 103 | ||||
| No. waters | 642 | ||||
| Average B factors, Å2 | 37.6 | ||||
| rms deviation | |||||
| Bonds, Å | 0.007 | ||||
| Angles, ° | 1.5 |
EMP, ethylmercury phosphate; PEDD, platinum ethylene diamine dichloride; MMC, methylmercury chloride.
*
Rsym = ∑|Ii − 〈I〉|/∑ Ii, where Ii is the intensity of the ith observation and 〈I〉 is the mean intensity.
†
Phasing power = 〈FH〉/〈E〉, where FH and E are the heavy atom amplitudes and error.
‡
R = ∑∥Fo| − |Fc∥/∑|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes. Rfree is calculated using 10% of reflections omitted from the refinement (40).