8AE9
Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-05-29 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.374, 66.587, 49.563 |
Unit cell angles | 90.00, 91.92, 90.00 |
Refinement procedure
Resolution | 38.590 - 0.950 |
R-factor | 0.1116 |
Rwork | 0.111 |
R-free | 0.12430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4prr |
RMSD bond length | 0.006 |
RMSD bond angle | 1.006 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.500 | 1.010 |
High resolution limit [Å] | 0.950 | 0.950 |
Number of reflections | 185765 | 26189 |
<I/σ(I)> | 18.3 | 3.4 |
Completeness [%] | 95.7 | |
Redundancy | 6.3 | |
CC(1/2) | 0.999 | 0.930 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | 50 mM Di-Ammoniumhydrogen citrate pH 5: 15 mg/mL hAR, 5.2 mg/mL DTT, 0.7 mg/mL NADP+, 5% (w/v) PEG 6000 Reservoir: 120 mM Di-Ammoniumhydrogen citrate pH 5, 20% (w/v) PEG 6000 |