No. of data sets | 4 | 8 |
---|---|---|
Crystal parameters | ||
Space group | P6122 | P6122 |
Unit-cell parameters (Å) | a = b = 92.37, c = 127.73 | a = b = 92.38, c = 127.74 |
Data statistics | ||
Resolution range (Å) | 127.73–1.55 (1.58–1.55) | 80.00–1.55 (1.58–1.55) |
No. of unique reflections | 46586 (2198) | 46612 (2205) |
Multiplicity | 299.5 (266.5) | 598.8 (530.9) |
R merge | 0.220 (4.665) | 0.229 (4.929) |
R meas | 0.221 (4.673) | 0.229 (4.934) |
R p.i.m. | 0.013 (0.282) | 0.009 (0.211) |
Completeness (%) | 98.6 (95.2) | 98.6 (95.3) |
〈I/σ(I)〉 | 30.2 (1.8) | 41.2 (2.4) |
CC1/2 | 1.000 (0.812) | 1.000 (0.896) |
Resolution range (Å) | 60.01–1.55 (1.59–1.55) | 60.01–1.55 (1.59–1.55) |
No. of reflections | ||
Total | 46499 (3274) | 46520 (3280) |
Working set | 44205 (3083) | 44224 (3089) |
Free set | 2294 (191) | 2296 (191) |
R work | 0.137 (0.215) | 0.138 (0.218) |
R free | 0.169 (0.246) | 0.170 (0.275) |
No. of non-H atoms | 2801 | 2801 |
R.m.s. deviations from ideal | ||
Bond lengths (Å) | 0.007 | 0.008 |
Bond angles (°) | 1.229 | 1.232 |