4GQ0
Crystal structure of AKR1B10 complexed with NADP+ and Caffeic acid phenethyl ester
Replaces: 3V9QExperimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-05-21 |
Detector | OXFORD ONYX CCD |
Wavelength(s) | 1.5418 |
Spacegroup name | P 61 |
Unit cell lengths | 90.593, 90.593, 78.372 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 23.646 - 2.100 |
R-factor | 0.1764 |
Rwork | 0.174 |
R-free | 0.22520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zua |
RMSD bond length | 0.008 |
RMSD bond angle | 1.173 |
Data reduction software | CrysalisPro |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.800 | 2.210 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.083 | 0.543 |
Number of reflections | 21323 | |
<I/σ(I)> | 16.8 | 3.2 |
Completeness [%] | 99.7 | 98.3 |
Redundancy | 6.2 | 5.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 289 | 100mM Tris, 30-35% PEG6000, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K |