4WRH
AKR1C3 complexed with breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-03-22 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.826534 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.509, 63.503, 95.567 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.890 - 1.600 |
R-factor | 0.17133 |
Rwork | 0.170 |
R-free | 0.18708 |
Starting model (for MR) | 3uwe |
RMSD bond length | 0.007 |
RMSD bond angle | 1.352 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 95.570 | 1.690 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.089 | 0.682 |
Number of reflections | 45804 | |
<I/σ(I)> | 14.2 | 2.9 |
Completeness [%] | 99.8 | 99 |
Redundancy | 7.2 | 7.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 200 mM sodium acetate, 20% PEG 3350 |