6A7B
AKR1C3 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 | 2014-09-01 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.619, 88.300, 75.626 |
| Unit cell angles | 90.00, 102.70, 90.00 |
Refinement procedure
| Resolution | 25.326 - 2.370 |
| R-factor | 0.1689 |
| Rwork | 0.164 |
| R-free | 0.23110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fam |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.108 |
| 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] | 25.330 | 2.520 |
| High resolution limit [Å] | 2.370 | 2.370 |
| Rmerge | 0.170 | 0.350 |
| Number of reflections | 25253 | 4198 |
| <I/σ(I)> | 6 | 3.2 |
| Completeness [%] | 99.5 | |
| Redundancy | 4.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 15-20% (w/v) PEG 8000, 100 mM MES, 0.14M NaCl |
