2NVD
Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (2)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2006-01-08 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.390, 66.640, 47.140 |
Unit cell angles | 90.00, 91.88, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.550 |
R-factor | 0.132 |
Rwork | 0.130 |
R-free | 0.20000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1el3 |
RMSD bond length | 0.010 |
RMSD bond angle | 2.300 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.580 |
High resolution limit [Å] | 1.550 | 1.550 |
Rmerge | 0.035 | 0.169 |
Number of reflections | 42162 | |
<I/σ(I)> | 39.3 | 5.3 |
Completeness [%] | 94.9 | 63.7 |
Redundancy | 3.5 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 120mM ammonium citrate, 20% PEG 6000, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |