7C7H
Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2l
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL41XU |
Synchrotron site | SPring-8 |
Beamline | BL41XU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-01 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1 |
Spacegroup name | P 1 |
Unit cell lengths | 40.121, 52.314, 76.683 |
Unit cell angles | 77.25, 86.16, 77.64 |
Refinement procedure
Resolution | 46.300 - 1.860 |
R-factor | 0.2196 |
Rwork | 0.217 |
R-free | 0.26420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c7g |
RMSD bond length | 0.010 |
RMSD bond angle | 1.291 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.300 | 1.920 |
High resolution limit [Å] | 1.860 | 1.860 |
Rmerge | 0.108 | 0.866 |
Rmeas | 0.129 | 1.029 |
Number of reflections | 47872 | 4670 |
<I/σ(I)> | 8.98 | |
Completeness [%] | 96.7 | |
Redundancy | 3.4 | |
CC(1/2) | 0.973 | 0.863 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 25-30% (w/v) polyethylene glycol 3350 (PEG3350), 200 mM sodium acetate and 100 mM cacodylate, pH 6.6 |