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 |
