8CNP
Human Aldose Reductase Mutant 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) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.288, 66.640, 49.290 |
Unit cell angles | 90.00, 92.12, 90.00 |
Refinement procedure
Resolution | 49.260 - 0.940 |
R-factor | 0.1113 |
Rwork | 0.111 |
R-free | 0.12790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4prr |
RMSD bond length | 0.006 |
RMSD bond angle | 1.003 |
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] | 49.260 | 1.000 |
High resolution limit [Å] | 0.940 | 0.940 |
Number of reflections | 190074 | 26178 |
<I/σ(I)> | 18.25 | 2.6 |
Completeness [%] | 95.9 | 81.9 |
Redundancy | 3.87 | 2.9 |
CC(1/2) | 1.000 | 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+, 5% (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 |