7P18
Crystal structure of 3-ketosteroid delta1-dehydrogenase from Sterolibacterium denitrificans in complex with 1,4-androstadiene-3,17-dione
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 130.369, 130.369, 139.742 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.710 - 1.840 |
| R-factor | 0.18514 |
| Rwork | 0.185 |
| R-free | 0.21401 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c3y |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.523 |
| Data reduction software | CrysalisPro |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.710 | 1.890 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.113 | 0.719 |
| Rmeas | 0.070 | 0.486 |
| Rpim | 0.057 | 0.753 |
| Number of reflections | 119085 | 5860 |
| <I/σ(I)> | 1.6 | |
| Completeness [%] | 99.5 | 98.7 |
| Redundancy | 6.9 | 6.7 |
| CC(1/2) | 0.979 | 0.515 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1 M HEPES pH 7.5, 25% (w/v) PEG 3350 |
