Table 1.
Crystallographic and Refinement Statistics. Inner shell statistics are given in square brackets, overall statistics are unbracketed and outer shell statistics are given in round brackets
| Se‐SAD | High resolution native | |
|---|---|---|
| Crystallographic statistics | ||
| Space group | P21 | P212121 |
| Cell dimensions (Å, °) |
55.3, 60.4, 105.1 90, 94.2, 90 |
62.0, 65.6, 104.0 90, 90, 90 |
| Resolution (Å) |
[55.13–8.91] (2.38–2.30) |
[65.64–7.39] (1.37–1.35) |
| Rmerge | [0.142] 0.255 (0.591) | [0.067] 0.118 (0.674) |
| Rmeas | [0.145] 0.260 (0.603) | [0.069] 0.123 (0.704) |
| Rpim | [0.028] 0.050 (0.116) | [0.019] 0.033 (0.200) |
| CC1/2 | [0.998] 0.999 (0.980) | [0.998] 0.999 (0.982) |
| Mean <I/σI> | [68.5] 28.2 (9.9) | [40.4] 15.4 (3.7) |
| Completeness (%) | [99.7] 100.0 (100.0) | [99.8] 99.5 (100.0) |
| Total number of reflections |
[26 570] 1 631 844 (162 160) |
[14 762] 2 376 913 (107 557) |
| Total number of unique reflections | [573] 30 986 (3026) | [679] 93 318 (4543) |
| Multiplicity | [46.4] 52.7 (53.6) | [21.7] 25.5 (23.7) |
| Anomalous completeness (%) | [99.8] 100.0 (100.0) | [100.0] 99.4 (100.0) |
| Anomalous multiplicity | [26.0] 26.6 (26.9) | [13.1] 13.3 (12.0) |
| CCanom | [0.620] 0.448 (0.203) | [−0.484] −0.307 (−0.195) |
| Anisotropic delta‐B | 9.07 | 11.58 |
| Anisotropic CC1/2 = 0.3 (Å) | 1.95, 1.78, 1.53 | 1.04, 1.32, 0.99 |
| Refinement statistics | ||
| Rwork/Rfree | 0.192/0.254 | 0.149/0.174 |
| RMSDs | ||
| Bond Lengths (Å) | 0.009 | 0.013 |
| Bond Angles (°) | 1.312 | 1.535 |
| Ramachandran Statistics (%) | ||
| Favoured | 94.8 | 97.2 |
| Allowed | 4.5 | 2.8 |
| Outliers | 0.7 | 0 |
| Average B‐factors (Å2) | ||
| Protein | 28.8 | 15.0 |
| Ligand | 46.6 | 25.8 |
| Water | 21.2 | 28.1 |
| Number of atoms | ||
| Protein | 5788 | 2940 |
| Ligand | 14 | 12 |
| Water | 136 | 385 |
| PDB Code | 5OQ2 | 5OQ3 |