3H4G
Structure of aldehyde reductase holoenzyme in complex with potent aldose reductase inhibitor Fidarestat: Implications for inhibitor binding and selectivity
Replaces: 2AO0Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-09-15 |
Detector | MARRESEARCH |
Wavelength(s) | 1.000 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 67.301, 67.301, 244.741 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 1.850 |
R-factor | 0.18469 |
Rwork | 0.183 |
R-free | 0.21650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2A0O |
RMSD bond length | 0.008 |
RMSD bond angle | 1.286 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.920 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.097 | |
Number of reflections | 26755 | |
<I/σ(I)> | 11.3 | 3.8 |
Completeness [%] | 91.4 | 90 |
Redundancy | 3.3 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.1 | 295 | 2M ammonium sulphate, 0.1M tris, pH 8.1, VAPOR DIFFUSION, HANGING DROP, temperature 295K |