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 |
