Table 1. Data-collection parameters and refinement statistics of SoIPMDH–IPM crystals at a series of pressures.
Values in parentheses are for the highest resolution shell.
| Pressure (MPa) | 0.1 | 160 | 340 | 410 | 580 | 650 |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Beamline or X-ray generator | FR-E SuperBright | PF-AR NW12A | ||||
| Detector | R-AXIS VII | ADSC Quantum 210r | ||||
| Temperature | Room temperature | |||||
| Wavelength (Å) | 1.5418 | 0.700 | ||||
| Oscillation angle per frame (°) | 1 | |||||
| Exposure time per frame (s) | 30 | 5 | 10 | 5 | 10–20 | 5 |
| Crystal-to-detector distance (mm) | 95 | 300 | 200 | 250 | 250 | 250 |
| No. of crystals used | 3 | 2 | 3 | 3 | 3 | 3 |
| Space group | C2 | |||||
| Unit-cell parameters | ||||||
| a (Å) | 104.797 (5) | 104.298 (2) | 103.824 (2) | 103.610 (5) | 103.144 (2) | 103.135 (5) |
| b (Å) | 59.003 (2) | 58.251 (2) | 57.877 (1) | 57.633 (3) | 57.380 (2) | 57.561 (5) |
| c (Å) | 76.754 (6) | 76.044 (3) | 75.671 (2) | 75.504 (4) | 75.213 (2) | 75.067 (2) |
| β (°) | 119.070 (2) | 119.090 (2) | 119.023 (1) | 118.978 (4) | 118.758 (1) | 118.668 (3) |
| Resolution range (Å) | 50.00–1.84 (1.87–1.84) | 50.00–2.06 (2.10–2.06) | 50.00–1.80 (1.83–1.80) | 50.00–1.88 (1.92–1.88) | 50.00–2.07 (2.11–2.07) | 50.00–2.20 (2.24–2.20) |
| No. of reflections | 31951 (1612) | 20579 (1019) | 33575 (1697) | 27609 (1469) | 22194 (1152) | 17498 (882) |
| Rmerge† (%) | 6.2 (39.9) | 4.9 (15.7) | 5.3 (31.5) | 7.2 (39.8) | 8.5 (37.7) | 9.9 (35.4) |
| Completeness (%) | 89.6 (89.3) | 83.2 (85.9) | 91.6 (95.6) | 86.4 (91.5) | 94.0 (95.0) | 88.9 (91.9) |
| 〈I/σ(I)〉 | 22.1 | 14.5 | 15.7 | 10.5 | 9.8 | 10.2 |
| Multiplicity | 3.8 (3.8) | 2.2 (1.9) | 2.9 (2.8) | 2.8 (2.7) | 4.2 (4.2) | 2.7 (2.7) |
| Refinement | ||||||
| Rwork‡ (%) | 14.20 | 13.54 | 15.70 | 15.60 | 17.35 | 16.56 |
| Rfree§ (%) | 18.49 | 19.21 | 20.20 | 21.29 | 23.46 | 24.42 |
| No. of atoms | ||||||
| Protein | 2807 | 2807 | 2807 | 2807 | 2807 | 2807 |
| Ligand/ion | 14 | 14 | 14 | 14 | 14 | 14 |
| Water | 184 | 204 | 275 | 273 | 199 | 176 |
| B factor (Å2) | ||||||
| Protein | 25.62 | 18.75 | 18.20 | 17.62 | 16.55 | 16.86 |
| Ligand/ion | 18.08 | 12.26 | 12.42 | 12.68 | 14.02 | 17.20 |
| Water | 36.32 | 28.37 | 30.23 | 29.00 | 22.94 | 20.99 |
| R.m.s.d. from ideality | ||||||
| Bond lengths (Å) | 0.029 | 0.024 | 0.030 | 0.024 | 0.023 | 0.018 |
| Bond angles (°) | 2.207 | 1.941 | 2.401 | 2.008 | 1.966 | 1.761 |
†
R
merge is defined as 
, where Ii(hkl) is the ith observation of reflection hkl and 〈I(hkl)〉 is the weighted mean of all observations (after rejection of outliers).
‡
R
work is defined as 
.
§
R free is calculated using 5% of the data that were randomly chosen and excluded from the refinement.