3P2V
Novel Benzothiazepine Inhibitor in Complex with human Aldose Reductase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-04-22 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.541 |
Spacegroup name | P 1 |
Unit cell lengths | 40.320, 46.870, 47.180 |
Unit cell angles | 76.29, 67.60, 76.63 |
Refinement procedure
Resolution | 20.000 - 1.690 |
R-factor | 0.16 |
Rwork | 0.160 |
R-free | 0.22190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2fz8 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.049 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.730 |
High resolution limit [Å] | 1.690 | 1.700 |
Number of reflections | 29903 | |
<I/σ(I)> | 20.67 | 3.1 |
Completeness [%] | 88.3 | 45.5 |
Redundancy | 2 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 20% PEG 6000, 120mM citrate buffer, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |