Table 2.
Data collection and refinement statistics.
| 8-oxogeranial/NADP+ WT | Citral/NADP+ PmMORV150M | Progesterone/NADP+ PmMORV150M | Progesterone/NAD+ WT | |
|---|---|---|---|---|
| Wavelength, Å | 0.8726 | 0.8726 | 0.8726 | 0.8726 |
| Resolution range, Å | 31.6–1.86 (1.93–1.86) | 28.1–1.46 (1.516–1.463) | 39.2–2.56 (2.66–2.56) | 39.04–2.7 (2.80–2.7 |
| Space group | P43212 | P43212 | P43212 | P43212 |
| Unit cell, a,b,c in Å and α,β,γ in° | 79.5, 79.5, 138.2 90, 90, 90 | 79.5, 79.5, 137.6 90, 90, 90 | 78.3, 78.3, 135.9 90, 90, 90 | 78.8,78.8, 134.8, 90, 90, 90 |
| # Total reflections* | 489693 (41373) | 524364 (42849) | 117760 (12168) | 89723 (9221) |
| # Unique reflections* | 37909 (2981) | 76269 (7239) | 14183 (1085) | 11722(1142) |
| Multiplicity* | 12.9 (11.2) | 6.9 (5.9) | 8.3 (8.7) | 7.7 (8.1) |
| Completeness, %* | 89 (99) | 99 (96) | 98 (100) | 95.5 (97.5) |
| Mean I/sigma(I)* | 27.6 (1.8) | 17.1 (1.6) | 18.3 (2.1) | 16.3 (1.62) |
| Wilson B-factor, Å2 | 37.1 | 18.3 | 57.3 | 79.9 |
| Rmerge* | 0.055 (1.41) | 0.056 (1.03) | 0.090 (0.951) | 0.080 (1.20) |
| Rmeas* | 0.057 (1.48) | 0.060 (1.13) | 0.096 (1.01) | 0.087 (1.29) |
| CC1/2* (%) | 100 (71.2) | 99.9 (57) | 99.9 (84) | 99.9 (42.6) |
| # Reflections used in refinement* | 33916 (2980) | 76265 (7239) | 13860 (1085) | 11704 (1142) |
| # Reflections used for R-free* | 1698 (156) | 3834 (323) | 700 (52) | 552 (56) |
| Rwork* | 0.167 (0.383) | 0.151 (0.265) | 0.178 (0.325) | 0.204 (0.312) |
| Rfree* | 0.211 (0.436) | 0.171 (0.275) | 0.258 (0.364) | 0.261 (0.391) |
| Number of non-hydrogen atoms | 3203 | 3552 | 3043 | 3010 |
| macromolecules | 2943 | 2954 | 2912 | 2917 |
| ligands | 68 | 73 | 71 | 67 |
| Protein residues | 364 | 364 | 364 | 364 |
| RMS bonds, Å | 0.020 | 0.013 | 0.008 | 0.020 |
| RMS angles, ° | 1.82 | 1.55 | 0.97 | 1.40 |
| Ramachandran favored; allowed; outlier (%) | 92.5; 7.5; 0 | 94.3; 5.7; 0 | 89.3; 10.7; 0 | 91.5; 8.5; 0 |
| Rotamer outliers (%) | 3.7 | 0.61 | 3.8 | 4.4 |
| Clashscore | 1.52 | 2.53 | 7.21 | 6.99 |
| Average B-factor (Å2) | 49.3 | 26.8 | 60.9 | 85.2 |
| protein | 49.1 | 24.5 | 61.2 | 85.3 |
| ligands | 47.6 | 19.8 | 58.0 | 86.5 |
| solvent | 52.6 | 40.5 | 50.0 | 68.3 |
*Statistics for the highest-resolution shell are shown in parentheses.