Table 1. Data-processing statistics from XDS and AIMLESS .
The statistics are based on the calculations from AIMLESS. Values in parentheses are for the highest resolution shell.
| Native | Bromide-soaked | SeMet-labelled | |
|---|---|---|---|
| Space group | P1 | P1 | P1 |
| a, b, c (Å) | 38.95, 50.82, 76.12 | 39.12, 51.15, 75.83 | 38.86, 50.28. 75.18 |
| α, β, γ (°) | 103.52, 101.89, 95.23 | 103.37, 101.51, 96.67 | 104.88, 101.37, 94.89 |
| Resolution (Å) | 48.9–1.74 (1.78–1.74) | 46.59–2.01 (2.06–2.01) | 48.1–4.18 (4.67–4.18) |
| R merge † | 0.058 (0.472) | 0.067 (0.621) | 0.036 (0.043) |
| R meas ‡ | 0.068 (0.554) | 0.077 (0.719) | 0.051 (0.060) |
| R p.i.m. § | 0.035 (0.288) | 0.038 (0.357) | 0.036 (0.043) |
| Mean I/σ(I) | 17.6 (3.4) | 17.8 (3.2) | 21.7 (19.9) |
| CC1/2 | 0.999 (0.931) | 0.999 (0.830) | 0.98 (0.96) |
| Total No. of observations | 3386169 (19534) | 284357 (19417) | 13961 (3827) |
| No. of unique observations | 54045 (2793) | 35879 (2561) | 3835 (1074) |
| Completeness (%) | 96.3 (89.2) | 97.9 (93.5) | 97.9 (96.8) |
| Multiplicity | 7.1 (7.0) | 7.9 (7.6) | 3.6 (3.6) |
| Anomalous completeness (%) | 95.4 (85.5) | 95.3 (88.5) | 92.6 (89.4) |
| Anomalous multiplicity | 3.5 (3.6) | 3.9 (3.9) | 1.8 (1.9) |
| DelAnom correlation between half-sets | −0.091 (0.076) | 0.398 (0.053) | 0.297 (0.183) |
| Mid-slope of anomalous normal probability | 0.956 | 1.173 | 1.392 |
†
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}\times\textstyle\sum_{i}|I_{i}(hkl)- \langle I(hkl)\rangle|/\textstyle \sum_{hkl}\sum_{i}I_{i}(hkl).