3LQL
Human Aldose Reductase mutant T113A complexed with IDD 594
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-02-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.290, 66.910, 47.360 |
| Unit cell angles | 90.00, 92.22, 90.00 |
Refinement procedure
| Resolution | 7.970 - 1.130 |
| R-factor | 0.1012 |
| Rwork | 0.101 |
| R-free | 0.12720 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.015 |
| RMSD bond angle | 0.136 |
| 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] | 8.000 | 1.150 |
| High resolution limit [Å] | 1.130 | 1.130 |
| Number of reflections | 110269 | |
| <I/σ(I)> | 22.5 | 9.8 |
| Completeness [%] | 96.3 | 98.3 |
| Redundancy | 2.7 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 20% PEG 6000, 120mM ammonium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
