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 |