Table 1.
Data collection and refinement for BtuB-V10R1
| Structure | BtuB-V10R1 apo | BtuB-V10R1 +Ca2+B12 |
|---|---|---|
| Data collection | ||
| Beamline | APS-22ID | APS-22ID |
| Wavelength (Å) | 1.000 | 1.000 |
| Temperature (K) | 90 | 90 |
| Reflections observed | 311,539 | 294,094 |
| Unique reflections | 32,472 | 32,358 |
| Resolution range (Å)∗ | 50–2.40 (2.49–2.40) | 50–2.45 (2.54–2.45) |
| Space group | P3121 | P3121 |
| Cell dimensions | a = b = 81.3 Å, c = 226.6 Å | a = b = 82.1 Å, c = 224.5 Å |
| α = β = 90°, γ = 120° | α = β = 90°, γ = 120° | |
| Rsym (%) | 9.1 (38.3) | 12.1 (45.8) |
| Redundancy | 9.6 | 9.1 |
| Refinement | ||
| Resolution range (Å) | 44.1–2.44 (2.50–2.44) | 44.0–2.44 (2.51–2.44) |
| Reflections used | 30,769 | 30,642 |
| Completeness (%) | 97.6 (79.3) | 96.6 (67.3) |
| Rcryst (%)† | 22.1 | 22.9 |
| Rfree (%)‡ | 24.8 | 27.5 |
| Root-mean-square deviations | ||
| Bond lengths (Å) | 0.021 | 0.019 |
| Bond angles (°) | 1.839 | 2.037 |
| Number of atoms | ||
| Protein | 4605 | 4865 |
| Water | 113 | 76 |
| Other | C8E4 (7), Mg (4) | CNCbl (1), Ca2+ (3), C8E4 (6) |
| PDB accession code | 3M8B | 3M8D |
∗
Highest resolution shell data shown in parentheses.
†
Rcryst = Σ‖Fobs|-|Fcalc‖ / Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
‡
Rfree is Rcryst calculated using 5% of the data which is randomly chosen and omitted from the refinement.