No. of data sets | 1 | 2 |
---|---|---|
Crystal parameters | ||
Space group | P6122 | P6122 |
Unit-cell parameters (Å) | a = b = 92.36, c = 127.72 | a = b = 92.36, c = 127.72 |
Data statistics | ||
Resolution range (Å) | 67.79–1.55 (1.58–1.55) | 67.79–1.55 (1.58–1.55) |
No. of unique reflections | 46567 (2200) | 46572 (2195) |
Multiplicity | 74.9 (66.8) | 149.7 (133.4) |
R merge | 0.214 (4.511) | 0.216 (4.520) |
R meas | 0.216 (4.545) | 0.217 (4.537) |
R p.i.m. | 0.024 (0.547) | 0.017 (0.387) |
Completeness (%) | 98.6 (95.2) | 98.6 (95.3) |
〈I/σ(I)〉 | 15.3 (0.9) | 21.5 (1.3) |
CC1/2 | 1.000 (0.529) | 1.000 (0.687) |
Resolution range (Å) | 60.01–1.55 (1.59–1.55) | 60.01–1.55 (1.59–1.55) |
No. of reflections | ||
Total | 46461 (3276) | 46486 (3272) |
Working set | 44168 (3083) | 44195 (3079) |
Free set | 2293 (193) | 2291 (193) |
R work | 0.142 (0.308) | 0.139 (0.254) |
R free | 0.176 (0.353) | 0.172 (0.283) |
No. of non-H atoms | 2801 | 2801 |
R.m.s. deviations from ideal | ||
Bond lengths (Å) | 0.008 | 0.008 |
Bond angles (°) | 1.261 | 1.234 |