Table 1. Data collection and processing statistics.
Values in parentheses are for the highest-resolution isotropic shell.
| Diffraction source | Petra III, P13 | ||||
| Wavelength (Å) | 0.976 | ||||
| Temperature (K) | 100 | ||||
| Crystal-to-detector distance (mm) | 576.1 | ||||
| Exposure per image (s) | 0.04 | ||||
| Images collected/processed | 7200/3600 | ||||
| Space group | I4122 | ||||
| a = b, c (Å) | 123.13, 190.11 | ||||
| Dataset | A1.2 | A1.0 | A0.75 | A0.5 | Iso |
| Local 〈I/σ(I)〉 cut-off | 1.2 | 1.0 | 0.75 | 0.5 | Isotropic data |
| Resolution range (Å) | 47.53–3.29†–2.58 (2.83–2.58) | 47.53–3.26†–2.56 (2.80–2.56) | 47.53–3.20†–2.52 (2.76–2.52) | 47.53–3.13†–2.47 (2.71–2.47) | 47.53–2.80 (2.95–2.80) |
| Total No. of reflections | 198331 (8000) | 204983 (8055) | 215735 (8090) | 230863 (8194) | 237010 (36042) |
| No. of unique reflections | 15698 (785) | 16246 (812) | 17151 (858) | 18374 (919) | 18372 (2625) |
| Spherical completeness (%) | 67.4 (14.4) | 68.1 (14.6) | 68.2 (14.3) | 69.2 (14.8) | 100 (100) |
| Ellipsoidal completeness (%) | 94.5 (79.7) | 94.6 (77.9) | 94.3 (73.8) | 94.2 (71.3) | N/A |
| Multiplicity | 12.6 (10.2) | 12.6 (9.9) | 12.6 (9.4) | 12.6 (8.9) | 12.9 (13.7) |
| 〈I/σ(I)〉 | 17.3 (1.9) | 16.7 (1.6) | 15.9 (1.3) | 14.8 (0.8) | 14.0 (1.0) |
| R meas | 0.114 (1.843) | 0.117 (2.045) | 0.121 (2.546) | 0.127 (3.775) | 0.129 (5.545) |
| R pim | 0.032 (0.559) | 0.033 (0.629) | 0.034 (0.801) | 0.036 (1.216) | 0.036 (1.476) |
| CC 1/2 | 0.999 (0.590) | 0.999 (0.529) | 0.999 (0.436) | 0.999 (0.224) | 0.999 (0.628) |
| CC* | 0.999 (0.861) | 0.999 (0.832) | 0.999 (0.780) | 0.999 (0.605) | 0.999 (0.878) |
†
Lowest high-resolution diffraction limit after anisotropic cut-off.