Data collection | ||||
---|---|---|---|---|
Data set | L24M selenium data | Â | Native PedB | |
Space group | P 62 | Â | Â | P 62 |
Unit-cell parameters (Ã…) | a = b = 62.6 Ã…, c = 39.8 Ã… | Â | a = b = 62.2 Ã…, c = 39.9 Ã… | |
Wavelength (Ã…) | 0.97900 | 0.97911 | 0.97137 | 0.91841 |
Resolution (Ã…) | 50-1.9 | 50-1.9 | 50-1.9 | 30-1.6 |
Completeness (%)a | 99.4 (98.0) | 99.4 (97.5) | 99.2 (97.7) | 98.4 (97.1) |
Rsym (%)a,b | 9.9 (32.0) | 9.9 (34.4) | 10.2 (52.4) | 6.0 (19.4) |
Average I/σ | 20.2 (3.0) | 19.1 (2.7) | 17.5 (4.0) | 79.8 (15.8) |
Refinement statistics | ||||
Resolution range (Ã…) | Â | Â | Â | 30-1.6 |
Number of reflections | 7,087 | 7,090 | 7,072 | 11,539 |
Total number of atoms | Â | Â | Â | Â |
   Total |  |  |  | 868 |
   Water |  |  |  | 186 |
Completeness of data (%) | Â | Â | Â | 98.4 |
Rc (Rfree) (%) | Â | Â | Â | 19.2 (22.5) |
r.m.s. deviationsd | Â | Â | Â | Â |
   Bonds (Å) |  |  |  | 0.004 |
   Angles (°) |  |  |  | 0.945 |