Table 1.
Data Collection Statistics
| Space Group: | P212121 | ||
| Cell dimensions (Å): | a = 49.51, b = 111.17, c = 114.15 | ||
| in house | CHESS (F2) | APS (8BM) | |
| Wavelength (Å): | 1.54 | 1.49 | 0.98 |
| Resolution (Å) | 16-2.5 | 49-2.4 | 27-2.0 |
| No. of reflections | 56,485 | 92,223 | 224,056 |
| No. of unique reflections | 19,428 | 24,000 | 42,395 c |
| Redundancy | 2.5 | 3.8 | 5.3 |
| Completeness (%) | 86.8 (87.9)a | 94.9 (68.4)a | 94.9 (93.6)a |
| Rsymb (%) | 7.2 (23.5)a | 9.1 (32.5)a | 8.9 (26.3)a |
| I/σ | 9.8 (3.9)a | 11.9 (2.9)a | 21.1 (4.0)a |
a
Values for the outer resolution shell are given in parentheses.
b
Rsym= Σhkl [(Σj | Ij − < I > |) / Σj | Ij | ], for equivalent reflections.
c
Includes 880 reflections with negative I, which were omitted from the refinement.