(a) M20-open crystal. HKL-2000 and REFMAC were used to process diffraction images and perform structure refinements, respectively.
| PDB code | 4x5f | 4x5g | 4x5h | 4x5i | 4x5j |
|---|---|---|---|---|---|
| Data collection | |||||
| Pressure (MPa) | 0.1 | 270 | 500 | 660 | 750 |
| Diffraction source | FR-E SuperBright | NW12A, PF-AR | NW12A, PF-AR | NW12A, PF-AR | NW12A, PF-AR |
| Wavelength (Å) | 1.54 | 0.75 | 0.75 | 0.71 | 0.71 |
| Space group | P21 | P21 | C2 | C2 | C2 |
| Unit-cell parameters (Å, °) | a = 38.96, b = 59.93, c = 72.32, β = 102.81 | a = 38.72, b = 59.37, c = 71.70, β = 102.54 | a = 74.18, b = 58.64, c = 38.28, β = 106.78 | a = 73.49, b = 58.52, c = 38.11, β = 107.01 | a = 73.88, b = 58.59, c = 38.20, β = 107.10 |
| Resolution (Å) | 23.31–1.70 (1.73–1.70) | 37.83–1.90 (1.93–1.90) | 36.68–1.90 (1.93–1.90) | 44.97–1.80 (1.83–1.80) | 36.54–1.85 (1.88–1.85) |
| Observed reflections | 141078 | 74935 | 52919 | 32396 | 67111 |
| No. of unique reflections | 35866 | 25274 | 12674 | 14675 | 13475 |
| R merge (%) | 7.8 (34.0) | 5.4 (14.7) | 7.6 (43.0) | 6.3 (49.7) | 8.4 (48.3) |
| 〈I/σ(I)〉 | 20.7 (2.4) | 29.3 (9.1) | 27.0 (4.8) | 16.8 (1.9) | 16.7 (2.3) |
| Completeness (%) | 95.9 (80.1) | 91.8 (95.0) | 98.5 (99.8) | 95.1 (94.8) | 98.3 (100.0) |
| Multiplicity | 4.1 (3.5) | 3.2 (3.0) | 4.2 (4.4) | 2.3 (2.2) | 5.1 (5.1) |
| Average mosaicity (°) | 0.40 | 0.16 | 0.49 | 0.77 | 0.58 |
| Refinement | |||||
| R work (%) | 15.23 | 15.47 | 16.02 | 17.07 | 20.30 |
| R free (%) | 18.97 | 20.85 | 22.22 | 24.05 | 26.45 |
| R.m.s.d., bonds (Å) | 0.022 | 0.019 | 0.019 | 0.019 | 0.018 |
| R.m.s.d., angles (°) | 2.283 | 2.085 | 2.007 | 2.082 | 2.044 |
| Molecules in asymmetric unit | 2 | 2 | 1 | 1 | 1 |
| No. of waters per molecule | 110, 107† | 85, 88† | 130 | 137 | 134 |
| Cruickshank DPI (Å) | 0.10 | 0.16 | 0.16 | 0.15 | 0.18 |