Table 1. Data collection and refinement statistics.
| ΔhPus1p | ΔhPus1p D146A | |
| Beamline | X06DA SLS | ID 23-2 ESRF microfocus |
| Data processing | ||
| Resolution (Å) | 50–2.0 (2.05–2.00) | 50–2.7 (2.77–2.70) |
| Crystal space group | P212121 | P22121 |
| Cell parameters (Å) | a = 71.42; b = 75.12; c = 110.58 | a = 39.45; b = 69.04; c = 116.78 |
| Unique reflections | 40510 (2984) | 9281 (686) |
| Rmeas (%)a | 8.5 (55.8) | 14.9 (71.9) |
| Mean redundancy | 4.3 (4.2) | 5.0 (5.1) |
| CC1/2 (%) | 99.8 (82.9) | 99.6 (88.5) |
| Completeness (%) | 99.3 (98.8) | 99.8 (100) |
| Mean I/σ (%) | 16.4 (2.5) | 13.8 (3.4) |
| Refinement | ||
| Resolution (Å) | 30–2.0 | 20–2.7 |
| rmsd bond (Å) | 0.002 | 0.005 |
| rmsd angle (°) | 0.633 | 0.863 |
| Rcryst (%)b | 18.40 | 18.33 |
| Rfree (%)c | 22.41 | 23.81 |
| Number of atoms: | ||
| protein | 4949 | 2419 |
| Bound compounds | 20 | 15 |
| PEG | 14 | 10 |
| water | 479 | 110 |
| Average B factors: | ||
| protein (Å2) | 28.4 | 17.1 |
| Bound compounds (Å2) | 56.9 (Lys), 42.9 (Glu) | 20.9 (HEPES) |
| solvent (Å2) | 49.8 | 22.4 |
| water (Å2) | 36.8 | 15.2 |
| Ramachandran | ||
| allowed (%) | 97.6 | 95.6 |
| favoured (%) | 2.4 | 4.4 |
Values in parentheses are for highest-resolution shell.
a
R meas = ∑hkl [N/(N−1)]1/2 ∑i |I(hkl)−<I(hkl)> |/∑hkl ∑I I(hkl), where N is the multiplicity of a given reflection.
b
R cryst = ∑||F obs| − |F calc||/∑|F obs| for all reflections.
c
R free was calculated on the 5% of data excluded from refinement.