TABLE 1.
Data collection and refinement statistics
Values in parentheses represent the highest resolution shell. r.m.s. indicates root mean square. Multiplicity and completeness are “anomalous” for seleno-methionine data but not for the native datasets. Rmerge refers to cross-dataset scaling using the reduced native dataset as reference. Free c.c. is the correlation coefficient calculated with the free reflection set.
| Selenomethionine sBdbD | Reduced native | Oxidized native | |||
|---|---|---|---|---|---|
| Space group | P21 | ||||
| Unit cell | 39.9, 43.5, and 54.7 Å (β = 107.5°) | ||||
| Unique reflections | 28,058 | 27,977 | 27,961 | 27,450 | 7,198 |
| Energy | 12,654 eV | 12,653 eV | 12,661 eV | 12,654 eV | 13,288 eV |
| f′ | −9.18 | −10.41 | −5.52 | ||
| f″ | 5.55 | 3.61 | 4.53 | ||
| Resolution | 27.51 to 1.50 Å (1.58 to 1.50 Å) | 28.21 to 1.50 Å (1.58 to 1.50 Å) | 52.2 to 2.3 Å (2.42 to 2.3 Å) | ||
| Rsym | 0.072 (0.444) | 0.060 (0.393) | 0.030 (0.308) | 0.052 (0.267) | 0.046 (0.119) |
| I/σ(I) | 11.1 (1.8) | 14.3 (3.8) | 15.8 (4.1) | 15.0 (3.4) | 15.7 (7.3) |
| Completeness | 97.7% (98.7%) | 97.2% (98.6%) | 92.1% (90.0%) | 97.8% (89.5%) | 94.8% (81.2%) |
| Multiplicity | 1.8 (1.8) | 1.8 (1.8) | 1.9 (1.9) | 3.5 (2.9) | 2.3 (2.2) |
| Rmerge | 0.078 | 0.068 | 0.077 | 0 | |
| Rwork | 0.2051 | 0.1937 | |||
| Rfree | 0.2273 | 0.2480 | |||
| r.m.s. angle | 1.225° | 1.262° | |||
| r.m.s. bond | 0.0098 Å | 0.0090 Å | |||
| Free c.c. | 0.9425 | 0.8918 | |||