3DN5
Aldose Reductase in complex with novel biarylic inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-04-15 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 |
Unit cell lengths | 40.290, 47.155, 47.330 |
Unit cell angles | 75.85, 67.48, 76.59 |
Refinement procedure
Resolution | 21.960 - 1.450 |
R-factor | 0.131 |
Rwork | 0.128 |
R-free | 0.20000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1el3 |
RMSD bond length | 0.011 |
RMSD bond angle | 2.100 |
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 | 1.480 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.031 | 0.099 |
Number of reflections | 46659 | |
<I/σ(I)> | 24.4 | 11.3 |
Completeness [%] | 85.2 | 57.6 |
Redundancy | 3.5 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 12% PEG 6000, 50mM Ammonium citrate pH 5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |