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 |
