8KCZ
Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 1,4-androstadiene-3,17- dione
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 | 118.890, 118.890, 118.610 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.700 - 2.300 |
R-factor | 0.19324 |
Rwork | 0.192 |
R-free | 0.22291 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.716 |
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] | 102.960 | 2.470 |
High resolution limit [Å] | 2.300 | 2.340 |
Rmerge | 0.019 | 1.292 |
Number of reflections | 42673 | 5911 |
<I/σ(I)> | 19.3 | |
Completeness [%] | 99.7 | |
Redundancy | 20.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | 0.2 M Lithium sulfate monohydrate, 0.1M BIS-TRIS ph 6.5, 25% w/v Polyethylene glycol 3,350 |