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 |
