4PUW
Human Aldose Reductase complexed with a ligand with an IDD structure (2-[5-fluoro-2-(prop-2-ynylcarbamoyl)phenoxy]acetic acid) at 1.12 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 | 2013-07-18 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.411, 66.688, 47.353 |
Unit cell angles | 90.00, 92.02, 90.00 |
Refinement procedure
Resolution | 18.486 - 1.120 |
R-factor | 0.138 |
Rwork | 0.137 |
R-free | 0.15680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2dux |
RMSD bond length | 0.006 |
RMSD bond angle | 1.264 |
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 | 1.140 |
High resolution limit [Å] | 1.120 | 1.120 |
Number of reflections | 117148 | |
<I/σ(I)> | 15.99 | 2.44 |
Completeness [%] | 99.7 | 100 |
Redundancy | 2.5 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 291 | Crystallization solution: 50 mM di-Ammoniumhydrogen citrate pH 5.0 PEG6000= 5 % (m/V) DTT= 5.15 g/L NADP+= 0.66 g/L and Human Aldose Reductase= 15 mg/ml. 9 microliter of the crystallization solution were mixed with 3 microliter of a 5 mM solution of the inhibitor in 120 mM di-Ammoniumhydrogen citrate pH 5.0 with 25 % (m/V) PEG 6000 and 5 % DMSO, VAPOR DIFFUSION, HANGING DROP, temperature 291K |