TABLE 1.
Data collection and refinement statistics
| Parameter | hDPM | hMPM | hIPM | l-Captopril | 2-MES |
|---|---|---|---|---|---|
| Data collection statistics | |||||
| Beamline | BL2S1 (AichiSR) | BL2S1 (AichiSR) | NE3A (PF-AR) | NW12A (PF-AR) | NW12A (PF-AR) |
| Wavelength (Å) | 1.12 | 1.12 | 1.00 | 1.00 | 1.00 |
| Resolution range (Å) | 40.70–1.39 (1.47–1.39)b | 40.62–1.39 (1.47–1.39) | 40.58–1.57 (1.65–1.57) | 50.00–2.02 (2.05–2.02) | 50.00–2.10 (2.14–2.10) |
| Space group | P1 | P1 | P1 | P31 | P31 |
| Unit cell dimensions | |||||
| a (Å) | 37.01 | 36.90 | 37.03 | 68.10 | 67.11 |
| b (Å) | 40.92 | 41.17 | 41.46 | 68.10 | 67.11 |
| c (Å) | 45.32 | 45.32 | 45.44 | 49.11 | 46.72 |
| α (°) | 107.57 | 107.95 | 108.32 | 90.00 | 90.00 |
| β (°) | 102.56 | 102.46 | 102.78 | 90.00 | 90.00 |
| γ (°) | 107.01 | 106.85 | 106.28 | 120.00 | 120.00 |
| No. of unique reflections | 39,572 (5,662) | 39,458 (5,793) | 30,412 (4,382) | 16,635 (844) | 13,471 (677) |
| Redundancy | 1.9 (1.9) | 1.9 (1.9) | 3.3 (3.4) | 11.0 (10.7) | 11.6 (11.5) |
| Completeness (%) | 86.6 (84.7) | 86.2 (86.0) | 93.6 (92.7) | 99.6 (99.1) | 100.0 (100.0) |
| Rmergea (%) | 4.0 (7.2) | 4.6 (6.3) | 4.2 (7.9) | 7.1 (30.6) | 8.1 (29.8) |
| Mean I/σ〈I〉 | 12.8 (6.7) | 11.2 (7.1) | 19.0 (11.9) | 64.2 (17.1) | 42.5 (10.7) |
| Refinement statistics | |||||
| Rworking (%) | 13.6 | 13.7 | 12.2 | 21.2 | 15.0 |
| Rfree (%) | 15.8 | 16.3 | 15.5 | 28.2 | 21.4 |
| Ramachandran statistics (%) | |||||
| Favored | 97.3 | 97.3 | 97.3 | 92.6 | 96.9 |
| Allowed | 2.7 | 2.7 | 2.7 | 7.0 | 3.1 |
| Disallowed | 0 | 0 | 0 | 0.4 | 0 |
| Avg B factors (Å2) | |||||
| Protein | 9.3 | 8.5 | 6.5 | 40.3 | 22.7 |
| Ligand/ion | 18.1 | 19.5 | 15.7 | 60.1 | 29.4 |
| Water | 20.5 | 19.3 | 19.0 | 37.2 | 26.4 |
| RMSD | |||||
| Bond length (Å) | 0.012 | 0.012 | 0.011 | 0.008 | 0.009 |
| Bond angle (°) | 1.589 | 1.562 | 1.433 | 1.120 | 1.163 |
a
Rmerge = ∑hkl∑i|Ii(hkl) − <I(hkl)>|/∑hkl∑iIi(hkl), where Ii(hkl) is the observed intensity for reflection for hkl and <I(hkl)> is the average intensity calculated for reflection hkl from replicate data.
b
Values in parentheses are for the highest-resolution shell.