8FH8
Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-003 Soaked In Hydrogen Peroxide
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 | 2019-02-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96584 |
| Spacegroup name | P 1 |
| Unit cell lengths | 40.061, 46.989, 48.237 |
| Unit cell angles | 77.11, 66.94, 77.23 |
Refinement procedure
| Resolution | 36.475 - 1.600 |
| Rwork | 0.167 |
| R-free | 0.19480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.714 |
| 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] | 36.475 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.035 | 0.216 |
| Rmeas | 0.050 | 0.306 |
| Rpim | 0.035 | 0.216 |
| Number of reflections | 37282 | 1741 |
| <I/σ(I)> | 17.4 | |
| Completeness [%] | 90.5 | |
| Redundancy | 3.8 | 3.8 |
| CC(1/2) | 0.999 | 0.962 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 25% PEG 3,350, 100 mM Bis-Tris |
