Table 1.
X-ray diffraction data and model refinement statistics.
| I110 | I110-I111 | I109-I111 (MIR) | |
|---|---|---|---|
| PDB code | 8BW6 | 8BVO | 8BXR |
| Space group | P41212 | P21 | P212121 |
| Cell dimensions | |||
| a,b,c (Å) | 45.86, 45.86, 112.02 | 34.28, 46.26, 71.34 | 30.36, 89.11, 128.05 |
| α,β,γ (°) | 90, 90, 90 | 90, 100.73, 90 | 90, 90, 90 |
| Copies in ASU | 1 | 1 | 1 |
| Data Processing | |||
| Beamline | I02 (Diamond) | I02 (Diamond) | I02 (Diamond) |
| Detector | PILATUS 6M | PILATUS 6M | PILATUS 6M |
| Wavelength (Å) | 0.9795 | 0.9795 | 0.9700 |
| Resolution (Å) | 42.4–1.95 | 30.0–2.55 | 30.0–2.7 |
| (2.00–1.95) a | (2.60–2.55) a | (2.8–2.7) a | |
| No. Reflections | 9305 (651) | 7239 (401) | 8696 (893) |
| Rsym(I) (%) | 4.6 (240.3) | 16.0 (152.6) | 19.3 (178.5) |
| 23.09 (0.93) | 6.04 (1.13) | 8.32 (1.18) | |
| CC1/2 (%) | 100.0 (52.1) | 98.2 (42.4) | 99.2 (51.5) |
| Completeness (%) | 100.0 (100.0) | 98.9 (100) | 85.3 (87.6) |
| Multiplicity | 12.36 (12.43) | 3.19 (3.32) | 8.04 (8.19) |
| Model Refinement | |||
| No. working/free | |||
| Reflections | 8834/466 | 6715/509 | 8235/435 |
| Rwork/Rfree (%) | 21.74/25.39 | 22.35/28.72 | 22.54/27.14 |
| No. Atoms Protein | 805 | 1559 | 2326 |
| No. Atoms Solvent | 61 b | 44 | 61 c |
| R.m.s.d.: | |||
| Bond length (Å) | 0.008 | 0.008 | 0.003 |
| Angles (°) | 0.975 | 1.016 | 0.532 |
| Ramachandran plot | |||
| Favored (%) | 91.75 | 91.33 | 94.59 |
| Disallowed (%) | 0 | 0 | 0 |
a values in parentheses correspond to the highest resolution shell; b Solvent included 7 × ethylene glycol, 1 × polyethylene glycol and 1 × calcium ion; c Solvent included 6 × ethylene glycol.