8JOJ
Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 9,11-epoxy-17-hydroxypregn-4-ene-3,20-dione actate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-01-03 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | P 31 1 2 |
Unit cell lengths | 119.603, 119.603, 117.304 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 77.764 - 2.819 |
Rwork | 0.189 |
R-free | 0.23450 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.557 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 103.580 | 2.970 |
High resolution limit [Å] | 2.819 | 2.820 |
Rmerge | 0.165 | 1.341 |
Number of reflections | 22365 | 3357 |
<I/σ(I)> | 17.2 | |
Completeness [%] | 95.7 | |
Redundancy | 20.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | UPH2O,3.5M Sodium formate pH7.0 |