Table 1. Data-collection statistics.
Data sets were collected at two wavelengths for Xtal1 and Xtal2: one at short wavelength for optimum resolution and one at a higher wavelength (potentially for sulfur phasing). Owing to misassignment of the space group at the beamline, these data sets were incomplete and had to be merged. The statistics given for Xtal1 and Xtal2 are for the merged data sets. Values in parentheses are for the highest resolution shell.
| Crystal | Xtal1 | Xtal2 | Xtal3 |
|---|---|---|---|
| Crystallization conditions | 28% PEG 4000, 0.25M ammonium sulfate | 25% PEG 8000, 0.03M potassium phosphate | 23% PEG 8000, 20% ethanol, 0.03M potassium phosphate |
| Beamline | ID29, ESRF | ID29, ESRF | ID14-2, ESRF |
| Wavelength () | 0.92, 1.24 | 0.82, 1.24 | 0.93 |
| Space group | P212121 | P61 | P212121 |
| Unit-cell parameters () | a = 31.9, b = 45.9, c = 6.0 | a = 60.8, b = 60.8, c = 107.5 | a = 25.5, b = 27.9, c = 81.1 |
| Resolution range () | 251.10 (1.161.10) | 381.8 (1.91.8) | 401.34 (1.411.34) |
| No. of unique reflections | 27926 (3751) | 20934 (3066) | 13368 (1881) |
| Multiplicity | 12.0 (3.5) | 14.3 (14.1) | 5.2 (3.2) |
| Completeness (%) | 99 (93.3) | 100.0 (100.0) | 99.0 (97.9) |
| I/(I) | 20.7 (3.7) | 29.0 (7.0) | 16.3 (4.5) |
| R merge | 0.097 (0.235) | 0.091 (0.324) | 0.074 (0.220) |
| Solvent content (%) | 33.92 | 41.78 | 21.7 |
| Molecules per ASU | 1 | 3 | 1 |