Table 1. Data Collection, Phasing and Refinement Statistics.
| Native BamB | SeMet BamB | |
| Data Collection | ||
| Space Group | P3221 | P3221 |
| Unit Cell: a = b (Å) c (Å) | 82.98 83.38 | 82.87 81.65 |
| Wavelength (Å) | 1.0000 | 0.9792 |
| Resolution (Å)a | 50.0–1.85 (1.92–1.85) | 50.0–2.4 (2.49–2.40) |
| R sym b (%) | 3.6 (9.0) | 7.3 (20.5) |
| I/s | 30.2 (16.5) | 23.9 (10.4) |
| Data Completeness (%) | 99.4 (99.5) | 100 (100) |
| Redundancy | 3.5 (3.6) | 5.7 (5.7) |
| Phasing | ||
| FOM before DMc | 0.38 (0.28) | |
| FOM after DM | 0.68 (0.41) | |
| Refinement Statistics | ||
| Resolution (Å) | 33.0–1.85 (1.91–1.85) | |
| Number of reflections | 28674 | |
| Protein atoms (no H) | 2643 | |
| Water molecules | 402 | |
| R work (%) | 16.0 (18.6) | |
| R free d (%) | 20.5 (25.8) | |
| RMS dev. bonds (Å) | 0.011 | |
| RMS dev. angles (°) | 1.56 | |
a
Values in parentheses are for the highest-resolution shell.
b
Rsym = ∑h∑i |(Ii(h)-<I(h)>|/∑h∑I Ii(h), where Ii(h) is the I-th measurement of reflection h, and <I(h)> is the weighted mean of all measurements of h.
c
Figure Of Merit before Density Modification.
d
Rwork = ∑|Fobs-Fcalc|/∑Fobs where Fobs = observed structure factor amplitude and Fcalc = structure factor calculated from model. Rfree is computed in the same as Rwork, but using the test set of reflections.