6GXK
Crystal structure of Aldo-Keto Reductase 1C3 (AKR1C3) complexed with inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-07-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 |
| Unit cell lengths | 47.308, 49.037, 83.659 |
| Unit cell angles | 73.74, 86.74, 70.08 |
Refinement procedure
| Resolution | 44.437 - 1.700 |
| R-factor | 0.162 |
| Rwork | 0.160 |
| R-free | 0.19870 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.981 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.240 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.056 | 0.588 |
| Rmeas | 0.065 | 0.689 |
| Rpim | 0.034 | 0.357 |
| Number of reflections | 71030 | 10270 |
| <I/σ(I)> | 13 | 2.1 |
| Completeness [%] | 95.2 | 94.2 |
| Redundancy | 3.6 | 3.7 |
| CC(1/2) | 0.999 | 0.824 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 10mM MES pH6.0, 25% PEG8000 |
