8FH6
Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Two AT-001
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-12-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.12709 |
Spacegroup name | P 61 |
Unit cell lengths | 95.485, 95.485, 73.857 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 33.719 - 1.952 |
Rwork | 0.167 |
R-free | 0.20560 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.512 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.930 | 2.060 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.078 | 0.407 |
Rmeas | 0.087 | 0.467 |
Rpim | 0.037 | 0.225 |
Number of reflections | 27908 | 4008 |
<I/σ(I)> | 15.9 | 3.3 |
Completeness [%] | 99.8 | 99 |
Redundancy | 5.3 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 25%PEG 3,350, 100 mM Bis-Tris |