Table III.
Crystallographic Summary
| DmmAshort (SeMet) | DmmAshort (SeMet) 1,5-dibromopentane soaked | DmmAlong | |
|---|---|---|---|
| Diffraction Data | |||
| Space group | P62 | P62 | P3121 |
| X-ray source | APS 23-ID-D | APS 23-ID-D | APS 23-ID-D |
| a, b, c (Å) | 99.8, 99.8, 122.0 | 100.3, 100.3, 121.4 | 144.7, 144.7, 105.0 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Wavelength (Å) | 0.97939 | 0.92003 | 0.97939 |
| dmin (Å) | 2.20 (2.28–2.2)a | 2.10 (2.18–2.10) | 2.50 (2.50–2.64) |
| Avg I/σI | 13.2 (2.9) | 16.7 (2.1) | 10.4 (3.5) |
| Rsymmb | 0.122 (0.549) | 0.118 (0.75) | 0.171 (0.607) |
| Completeness | 100.0 (99.9) | 99.7 (97.6) | 100 (100) |
| Avg. redundancy | 5.8 (5.2) | 10.5 (7.6) | 9.6 (8.6) |
| Unique reflections | 35,082 | 40,262 | 44,165 |
| Refinement | |||
| Data range (Å) | 86.39–2.20 | ||
| No. reflections | 34,919 | ||
| Rwork/Rfreec | 0.139/0.177 | ||
| RMS deviations | |||
| Bonds (Å) | 0.009 | ||
| Angles (°) | 1.195 | ||
| Avg B-factors (Å2) | |||
| Protein | 23.4 | ||
| Ligand/Ion | 53.3 | ||
| Water | 35.0 | ||
| Ramachandran | |||
| Allowed | 99.66% | ||
| Outliers | 0.34% | ||
| Number of Atoms | |||
| Protein | 4649 | ||
| Ligand/Ion | 18 | ||
| Water | 497 | ||
a
Outermost shell in parentheses.
b
Including anomalous differences.
c
The Rfree data set included a random 5% of reflections.