Table 1.
X-ray data collection and refinement statistics for BtuB T156R1 and W371R1.
| Structure: | BtuB T156R1 | BtuB W371R1 |
|---|---|---|
| Data Collection | ||
| Beamline | APS-22ID | APS-22BM |
| Wavelength (Å) | 1.000 | 1.000 |
| Temperature (K) | 90 | 90 |
| Reflections observed | 224,348 | 266,642 |
| Unique reflections | 27,492 | 37,950 |
| Resolution range (Å)a | 50-2.60 (2.64-2.60) | 50-2.30 (2.38-2.30) |
| Space group | P3121 | P3121 |
| Cell dimensions | a = b = 81.6Å, c = 227.7Å | a = b = 81.7Å, c = 227.1Å |
| α = β = 90°, γ = 120° | α = β = 90°, γ = 120° | |
| Rsym (%) | 6.2 (48.1) | 10.5 (32.5) |
| Redundancy | 8.2 | 7.0 |
| Refinement | ||
| Resolution range (Å) | 44.3-2.60 (2.67-2.60) | 33.4-2.30 (2.36-2.30) |
| Reflections used | 26,070 | 35,973 |
| Completeness (%) | 98.3 (82.7) | 95.2 (74.0) |
| Rcryst (%)b | 21.32 | 22.16 |
| Rfree (%)c | 25.39 | 24.98 |
| RMS Deviations | ||
| Bond lengths (Å) | 0.020 | 0.023 |
| Bond angles (°) | 1.817 | 1.953 |
| Number of Atoms | ||
| Protein | 4535 | 4612 |
| Water | 86 | 130 |
| Other | C8E4 (6), Mg (11) | C8E4 (7), Mg (3) |
| PDB Accession Code | 3RGM | 3RGN |
a
Highest resolution shell data shown in parenthesis.
b
Rcryst = Σ||Fobs|-|Fcalc|| / Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
c
Rfree is Rcryst calculated using 5% of the data which is randomly chosen and omitted from the refinement.