3LEP
Human Aldose Reductase mutant T113C in complex with IDD388
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 | 2008-05-30 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.270, 66.920, 47.340 |
Unit cell angles | 90.00, 92.26, 90.00 |
Refinement procedure
Resolution | 10.000 - 0.990 |
R-factor | 0.1096 |
Rwork | 0.109 |
R-free | 0.13020 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.017 |
RMSD bond angle | 0.032 |
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] | 30.000 | 1.010 |
High resolution limit [Å] | 0.990 | 0.990 |
Number of reflections | 156299 | |
<I/σ(I)> | 22.7 | 3 |
Completeness [%] | 100.0 | 56.2 |
Redundancy | 3 | 2 |
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 |