2NVC
Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (3)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-06-15 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 39.950, 47.090, 46.870 |
| Unit cell angles | 76.24, 77.16, 67.82 |
Refinement procedure
| Resolution | 19.550 - 1.650 |
| R-factor | 0.16 |
| Rwork | 0.158 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1el3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 2.200 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.030 | 0.247 |
| Number of reflections | 32788 | |
| <I/σ(I)> | 27.5 | 3.1 |
| Completeness [%] | 89.3 | 48.3 |
| Redundancy | 2 | 1.9 |
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 |
