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 |
