4PR4
Human Aldose Reductase complexed with Schl7802 at 1.06 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 | 49.365, 66.534, 47.317 |
Unit cell angles | 90.00, 92.22, 90.00 |
Refinement procedure
Resolution | 20.482 - 1.060 |
R-factor | 0.1381 |
Rwork | 0.137 |
R-free | 0.15250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2dux |
RMSD bond length | 0.006 |
RMSD bond angle | 1.258 |
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 | 1.080 |
High resolution limit [Å] | 1.060 | 1.060 |
Number of reflections | 129820 | |
<I/σ(I)> | 24.4 | 2.51 |
Completeness [%] | 93.7 | 88.5 |
Redundancy | 2.6 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | di-Ammoniumhydrogen citrate, 5 % m/V PEG6000, DTT= 5.15 g/L, NADP+= 0.66 g/L protein 15 mg/ml. Afterwards soaked into MES buffer, MES 50 mM, 25% m/V PEG6000, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |