8B3N
Human Aldose Reductase Mutant A299G/L300G in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.82656 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.272, 66.721, 49.358 |
Unit cell angles | 90.00, 92.13, 90.00 |
Refinement procedure
Resolution | 38.550 - 1.030 |
R-factor | 0.136 |
Rwork | 0.136 |
R-free | 0.15430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4prr |
RMSD bond length | 0.006 |
RMSD bond angle | 0.970 |
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] | 39.700 | 1.090 |
High resolution limit [Å] | 1.030 | 1.030 |
Number of reflections | 143107 | 22347 |
<I/σ(I)> | 12 | 2.4 |
Completeness [%] | 94.5 | 91.7 |
Redundancy | 3.4 | |
CC(1/2) | 0.998 | 0.810 |
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+, 10% (w/v) PEG 6000 Reservoir: 120 mM Di-Ammoniumhydrogen citrate pH 5, 20% (w/v) PEG 6000 Soaking: 120 mM di-ammonium hydrogen citrate pH 5.0, 25% PEG 6000, saturated with ligand |