6A7A
AKR1C1 complexed with new inhibitor with novel scaffold
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION NOVA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-29 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.124, 83.517, 48.938 |
| Unit cell angles | 90.00, 90.32, 90.00 |
Refinement procedure
| Resolution | 24.704 - 2.370 |
| R-factor | 0.162 |
| Rwork | 0.155 |
| R-free | 0.22330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nty |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.010 |
| Data reduction software | CrysalisPro |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.704 | 2.530 |
| High resolution limit [Å] | 2.370 | 2.370 |
| Rmerge | 0.190 | 0.260 |
| Number of reflections | 12817 | 2026 |
| <I/σ(I)> | 9.9 | 6.1 |
| Completeness [%] | 99.7 | |
| Redundancy | 7.6 | 7.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 23-27% (w/v) PEG 4000, 100 mM Hepes, 10mM CaCl2, 0.4M NaCl |
