Table 1. Crystallographic data processing and refinement statistics.
| CifPl - Native | CifPl - SeMet | CifBp | |
| Data collection | |||
| Instrumentation | DLS, station I03 | DLS, station I04 | Daresbury-SRS, station 9.6 |
| Wavelength (Å) | 0.972 | 0.972 | 0.92 |
| Space Group | P6122 | P6122 | P212121 |
| Resolution range (Å) a | 41.96−1.85 (1.95−1.85) | 41.83−1.80 (1.90−1.80) | 22.01−2.10 (2.21−2.10) |
| Unit cell parameters (Å) | a = b = 59.13, c = 293.17 | a = b = 58.91, c = 292.38 | a = 54.9, b = 77.7, c = 115.0 |
| Unique reflections a , b , d | 26,540 (3,343) | 29,336 (4,159) | 29,440 (4,223) |
| Multiplicity a , b | 12.0 (8.4) | 10.8 (6.1) | 5.0 (4.9) |
| Mean (I/σ(I)) a , d | 19.3 (4.4) | 23.1 (5.2) | 20.2 (3.5) |
| Completeness (%) a , d | 97.2 (88.1) | 100.0 (100.0) | 99.9 (99.9) |
| Rsym (%) a , d | 9.5 (38.7) | 9.3 (44.6) | 5.0 (37.4) |
| Refinement | |||
| Rcryst (%) c | 22.6 | - | 20.9 |
| Rfree (%) c | 27.4 | - | 25.9 |
| RmsBond (Å) c | 0.010 | - | 0.017 |
| RmsAngles (°) c | 1.254 | - | 1.607 |
| RmsChiral (°) c | 0.094 | - | 0.111 |
| No. of non-hydrogen atoms | 2,233 | - | 4,008 |
| Cruickshank DPI (Å) c | 0.16 | - | 0.26 |
| Ramachandran outliers | 0 | 0 | |
Figures in parentheses represent the highest resolution shell.
Values for multiplicity and completeness of the SeMet dataset are reported for separated anomalous pairs.
Refinement statistics are as reported by REFMAC version 5.5.0066. RmsBond, RmsChiral and RmsAngle refer to the root-mean-square deviation from ‘ideal’ geometric values described in the Refmac dictionary. Rfree = ∑(| |F|obs−|F|calc |)/∑ |F|obs - where |F|obs are observed structure factor amplitudes for a given reflection and |F|calc are corresponding calculated structure factor amplitudes obtained from the refined model. Rfree uses only those reflections set aside as a ‘test set’. Rcryst is calculated as per Rfree but using the ‘working set’ of reflections.
Reflection statistics are as reported by SCALA. Rsym is calculated as described in [16].