Table I. Data collection.
| Fe-MAD
|
MIR
|
|||||
|---|---|---|---|---|---|---|
| Data collection | Native | Peak | Inflection | Remote | AuCl3 | K2PtBr4 |
| Space group C2 | ||||||
| Cell | ||||||
| a, Å | 147.9 | 148.0 | 151.9 | 151.5 | ||
| b, Å | 76.7 | 76.8 | 79.8 | 79.3 | ||
| c, Å | 77.8 | 78.0 | 77.2 | 77.6 | ||
| β, ° | 109.7 | 109.8 | 110.6 | 111.0 | ||
| Resolution range, Å | 50–2.0 | 50–2.3 | 50–2.2 | 50–2.2 | 30–3.6 | 30–3.8 |
| Unique reflections | 55,410 | 71,477 | 81,796 | 80,984 | 9,115 | 9,970 |
| Completeness* | 100.0 (100.0) | 99.9 (99.6) | 99.9 (99.8) | 99.2 (97.4) | 97.5 (98.8) | |
| Redundancy | 5.8 | 3.4 | 3.4 | 3.6 | 4.8 | 5.9 |
| l/σ | 21.5(3.7) | 13.5 (3.1) | 13.3 (2.7) | 15.7 (4.1) | 16.8 (2.6) | 13.2 (3.6) |
| Rsym,† % | 8.2 (36.2) | 9.3 (38.5) | 9.4 (39.4) | 8.5 (29.5) | 8.2 (42.5) | 11.0 (43.1) |
MIR, multiple isomorphous replacement.
*
Values in parentheses are for the highest-resolution shell
†
Rsym = Σ Ii - 〈I〉|Σ Ii, where Ii is the intensity of the ith observation and <I> is the mean intensity of the reflection