Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| InlB392_T332E | |||
|---|---|---|---|
| Wild-type InlB392 | Crystal form I | Crystal form II | |
| PDB code | 7pv9 | 7pv8 | 7nms |
| Data collection | |||
| Diffraction source | P13, PETRA III, DESY | BL14.2/MX2, BESSY | BL14.2/MX2, BESSY |
| Wavelength (Å) | 0.9164 | 0.9184 | 0.9184 |
| Detector | PILATUS 6M | PILATUS 3S 2M | PILATUS 3S 2M |
| Crystal-to-detector distance (mm) | 422 | 253 | 223 |
| Rotation range per image (°) | 0.1 | 0.1 | 0.1 |
| Total rotation range (°) | 240 | 360 | 360 |
| Space group | P212121 | P212121 | P212121 |
| a, b, c (Å) | 44.49, 148.41, 220.02 | 44.58, 54.59, 226.72 | 43.41, 88.73, 102.02 |
| Mosaicity (°) | 0.40 | 0.11 | 0.11 |
| Resolution range (Å) | 50.0–3.3 (3.39–3.30) | 50.0–2.05 (2.10–2.05) | 50.0–1.8 (1.85–1.80) |
| Total No. of reflections | 195018 (14059) | 470063 (34805) | 492829 (36637) |
| No. of unique reflections | 22938 (1677) | 35861 (2598) | 37383 (2714) |
| Completeness (%) | 99.9 (99.9) | 99.9 (100.0) | 99.9 (100.0) |
| Multiplicity | 8.5 (8.4) | 13.5 (13.8) | 13.2 (13.5) |
| 〈I/σ(I)〉 | 6.49 (1.96) | 16.56 (1.74) | 23.59 (1.88) |
| R meas (%) | 34.0 (120.5) | 12.2 (195.6) | 6.9 (159.9) |
| CC1/2 | 0.992 (0.600) | 0.999 (0.792) | 1.000 (0.807) |
| Refinement | |||
| Resolution range (Å) | 48.27–3.30 (3.45–3.30) | 16.15–2.05 (2.11–2.05) | 26.77–1.80 (1.85–1.80) |
| No. of reflections, working set | 21712 (2572) | 33908 (2533) | 35359 (2556) |
| No. of reflections, test set | 1112 (126) | 1754 (144) | 1871 (127) |
| Final R work | 0.2303 (0.3103) | 0.1864 (0.2995) | 0.1713 (0.2901) |
| Final R free | 0.2723 (0.3579) | 0.2287 (0.3683) | 0.2175 (0.3541) |
| No. of non-H atoms | 8279 | 3117 | 3218 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.003 | 0.008 | 0.004 |
| Bond angles (°) | 0.631 | 0.829 | 0.647 |
| Average B factors (Å2) | |||
| Protein | 61 | 47 | 39 |
| Other | n.a. | 41 | 72 |
| Water | n.a. | 49 | 43 |
| Ramachandran plot | |||
| Most favoured (%) | 97.02 | 96.62 | 96.90 |
| Allowed (%) | 2.98 | 3.38 | 3.10 |
| Outliers (%) | 0.00 | 0.00 | 0.00 |