Values in parentheses are for the outer shell.
| D1-100K | D2-100K | D3-100K | D4-100K | D5-100K | D6-100K | D7-100K | D8-100K | D9-100K | D10-100K | |
|---|---|---|---|---|---|---|---|---|---|---|
| Data collection | ||||||||||
| Temperature (K) | 100 | |||||||||
| Accumulated dose (MGy) | 0.29 | 0.58 | 0.87 | 1.16 | 1.45 | 1.74 | 2.03 | 2.32 | 2.61 | 2.9 |
| ESRF beamline | ID29 | |||||||||
| Wavelength (Å) | 0.976 | |||||||||
| Space group | P212121 | |||||||||
| a, b, c (Å) | 51.11, 62.72, 70.34 | 51.13, 62.74, 70.37 | 51.15, 62.67, 70.39 | 51.16, 62.78, 70.41 | 51.18, 62.80, 70.42 | 51.20, 62.82, 70.43 | 51.22, 62.84, 70.45 | 51.21, 62.82, 70.41 | 51.25, 62.87, 70.47 | 51.27, 62.88, 70.48 |
| Resolution range† (Å) | 46.82–1.46 (1.50–1.46) | 46.83–1.47 (1.51–1.47) | 46.84–1.48 (1.52–1.48) | 46.86–1.50 (1.54–1.50) | 46.87–1.52 (1.56–1.52) | 46.88–1.55 (1.59–1.55) | 46.89–1.57 (1.61–1.57) | 46.90–1.60 (1.64–1.60) | 46.91–1.63 (1.67–1.63) | 46.93–1.66 (1.70–1.66) |
| Wilson B factor (Å2) | 28.345 | 28.876 | 29.474 | 30.075 | 30.696 | 31.433 | 32.101 | 32.736 | 33.41 | 33.874 |
| Unique reflections | 39910 (2939) | 39156 (2843) | 38421 (2778) | 36921 (2648) | 35579 (2618) | 3393 (2445) | 32406 (2390) | 30647 (2218) | 29061 (2114) | 27543 (2002) |
| Multiplicity | 7.1 (7.3) | 7.0 (7.3) | 7.0 (7.3) | 7.0 (7.2) | 7.0 (7.2) | 7.0 (7.1) | 7.0 (7.0) | 7.0 (6.7) | 7.0 (6.5) | 7.0 (7.2) |
| Completeness (%) | 99.9 (99.9) | 99.9 (99.8) | 99.9 (99.9) | 99.8 (99.9) | 99.8 (99.9) | 99.8 (99.8) | 99.8 (99.7) | 99.8 (99.6) | 99.8 (99.3) | 99.9 (100.0) |
| Mean I/σ(I) | 24.07 (1.56) | 24.42 (1.51) | 24.93 (1.45) | 25.52 (1.58) | 26.21 (1.56) | 27.72 (1.66) | 28.31 (1.73) | 29.55 (1.83) | 30.32 (1.82) | 31.42 (2.04) |
| R meas ‡ | 0.042 (1.387) | 0.041 (1.437) | 0.040 (1.478) | 0.040 (1.379) | 0.039 (1.370) | 0.038 (1.272) | 0.037 (1.216) | 0.036 (1.130) | 0.036 (1.144) | 0.036 (1.103) |
| CC1/2 | 0.999 (0.724) | 1.0 (0.697) | 1.0 (0.709) | 1.0 (0.750) | 1.0 (0.705) | 1.0 (0.703) | 1.0 (0.712) | 1.0 (0.728) | 1.0 (0.709) | 1.0 (0.717) |
| Refinement statistics | ||||||||||
| Resolution (Å) | 46.81–1.46 (1.50–1.46) | |||||||||
| R work | 0.167 (0.42) | |||||||||
| R free | 0.197 (0.38) | |||||||||
| No. of atoms | 2161 | |||||||||
| Average atomic B factor (Å2) | 23.47 | |||||||||
| R.m.s. deviations | ||||||||||
| Bond lengths (Å) | 0.012 | |||||||||
| Bond angles (°) | 1.63 | |||||||||
| PDB code | 6qq8 | |||||||||