Table 1. Data-collection and processing statistics for native and derivatized crystals of CPTI in two orthorhombic forms (P21212 form A and P212121).
Values in parentheses are for the last shell.
| CPTI crystal | Native (P21212 form A) | Native (P212121) | NaI derivative (500 mM) (P21212 form A) |
|---|---|---|---|
| X-ray source | BM14, ESRF | Rotating anode | BM14, ESRF |
| Space group | P21212 | P212121 | P21212 |
| X-ray wavelength (Å) | 0.95 | 1.5418 | 0.95 |
| Temperature (K) | 93 | 295 | 93 |
| Crystal-to-detector distance (mm) | 187.6 | 150 | 109.4 |
| Mosaicity (°) | 0.55 | 0.40 | 0.39 |
| No. of frames | 720 | 200 | 720 |
| Unit-cell parameters | |||
| a (Å) | 36.56 | 41.10 | 36.48 |
| b (Å) | 102.49 | 50.10 | 102.50 |
| c (Å) | 40.55 | 75.0 | 40.43 |
| Unit-cell volume (Å3) | 151942 | 155156 | 151175 |
| Resolution range (Å) | 34.43–1.60 (1.69–1.60) | 50–3.00 (3.05–3.00) | 20.50–1.30 (1.37–1.30) |
| Total reflections | 518340 | 25178 | 535016 |
| Unique reflections | 20675 | 3400 | 38120 |
| Multiplicity | 25.1 | 7.25 | 14 |
| Completeness (%) | 99.1 (93.9) | 99.9 (98.0) | 99.8 (99.4) |
| Rmerge | 0.062 (0.387) | 0.119 (0.298) | 0.048 (0.403) |
| Matthews coefficient (Å3 Da−1) | 2.11 | 2.14 | 2.10 |
| Solvent content (%) | 42 | 43 | 41 |