Table 1 Data collection statistics and refinement statistics.
Apo-VcFhuD | Desferoxamine mesylate bound VcFhuD | Apo-VcHutB | |
|---|---|---|---|
Data collection statistics | |||
Beamline | PXBL21 | PXBL21 | PXBL21 |
Wavelength (Å) | 0.980 | 0.980 | 0.980 |
Detector | MarCCD-225 | MarCCD-225 | MarCCD-225 |
Oscillation (°) | 1 | 1 | 1 |
Space group | P212121 | P3221 | P43212 |
Unit-cell parameters (Å) | a = 57.25, b = 71.75, c = 125.89 | a = b = 191.15, c = 129.16 | a = b = 62.88, c = 135.8 |
Resolution (Å) | 47.32–2.50 (2.60–2.50) | 47.79–3.40 (3.55–3.40) | 37.2–2.4 (2.49–2.40) |
No. of molecules per asymmetric unit | 2 | 4 | 1 |
Rpim (%) | 9.2 (41.6) | 7.1 (34.1) | 2.1 (24.6) |
Average I/σ(I) | 9.1(2.2) | 10.0 (2.1) | 29.9 (3.3) |
Completeness (%) | 100 (100) | 100 (100) | 99.2 (97.5) |
Multiplicity | 7.3 (7.4) | 11.2 (11.4) | 9.7 (9.5) |
Refinement statistics | |||
Resolution (Ǻ) | 2.5–47.316 | 3.4–43.055 | 2.39–28.53 |
Number of reflections | 18616 | 37750 | 11157 |
Rwork/Rfree (%) | 18.9/23.7 | 19.2/22.8 | 19.7/25.5 |
No. of atoms | |||
All | 4324 | 8439 | 1968 |
Proteins | 4152 | 8299 | 1915 |
Ligand | 2 | 140 | 5 |
Water | 170 | 0 | 48 |
B-factor (Å2) | |||
Average | |||
Protein | 33.2 | 77.4 | 62.7 |
Ligand | 38.1 | 94.0 | 71.1 |
Water | 32.2 | 0 | 59.5 |
RMSDs Bond lengths/bond angles (Å/°) | 0.003/0.729 | 0.003/0.861 | 0.009/1.298 |
Ramachandran statistics (%) | |||
Most favoured | 96.41 | 92.88 | 94.92 |
Additionally allowed | 3.40 | 5.41 | 4.30 |
Disallowed | 0.19 | 1.71 | 0.78 |
