8FH5
Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And AT-001
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 |
| Unit cell lengths | 40.144, 47.026, 47.340 |
| Unit cell angles | 75.87, 67.43, 76.78 |
Refinement procedure
| Resolution | 36.674 - 1.620 |
| Rwork | 0.143 |
| R-free | 0.16720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.769 |
| 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] | 36.674 | 1.650 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.042 | 0.145 |
| Rmeas | 0.059 | 0.205 |
| Rpim | 0.042 | 0.145 |
| Number of reflections | 34509 | 1727 |
| <I/σ(I)> | 16.7 | |
| Completeness [%] | 88.6 | |
| Redundancy | 3.8 | 3.9 |
| CC(1/2) | 0.998 | 0.976 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 25% PEG 3350, 100 mM Bis-Tris |
