4QBX
Human Aldose Reductase complexed with a ligand with an IDD structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) at 0.98 A
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 | CCD |
Collection date | 2013-12-13 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.383, 66.856, 47.405 |
Unit cell angles | 90.00, 92.27, 90.00 |
Refinement procedure
Resolution | 17.434 - 0.980 |
R-factor | 0.1358 |
Rwork | 0.135 |
R-free | 0.15140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2dux |
RMSD bond length | 0.006 |
RMSD bond angle | 1.313 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.000 |
High resolution limit [Å] | 0.980 | 0.980 |
Number of reflections | 175882 | |
<I/σ(I)> | 22.1 | 2.63 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 3.7 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 291 | Crystallization solution: 50 mM di-Ammoniumhydrogen citrate, PEG6000= 5 % (m/V) DTT= 5.15 g/L NADP+= 0.66 g/L and Human Aldose Reductase= 15 mg/ml. Afterwards the crystals were soaked into 120 mM di-Ammoniumhydrogen citrate pH 5.0 25% (m/V) PEG6000 saturated with the inhibitor. The well solution was 120mM di-Ammonium hydrogen citrate with 20% PEG6000 pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |