4NKC
Human Aldose Reductase complexed with Schl7764 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 | 49.245, 66.436, 47.162 |
Unit cell angles | 90.00, 92.51, 90.00 |
Refinement procedure
Resolution | 18.462 - 1.120 |
R-factor | 0.1231 |
Rwork | 0.122 |
R-free | 0.14190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2dux |
RMSD bond length | 0.007 |
RMSD bond angle | 1.387 |
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 | 116660 | |
<I/σ(I)> | 18.9 | 2.4 |
Completeness [%] | 99.9 | 99.2 |
Redundancy | 2.9 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | di-Ammoniumhydrogen citrate, PEG6000= 5 % (m/V), DTT= 5,15 g/L, NADP+= 0,66 g/L Human Aldose Reductase= 15 mg/ml. Afterwards soaked into MES buffer, MES 50 mM 25% (m/V) PEG6000, saturated with the inhibitor, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |