1X98
Crystal structure of Aldose Reductase complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S)
Experimental 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 | 2002-06-03 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.79999 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.433, 66.892, 47.469 |
| Unit cell angles | 90.00, 91.66, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.300 |
| R-factor | 0.1761 |
| Rwork | 0.173 |
| R-free | 0.20300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pwm |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.930 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | SHELXL (97) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.370 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.041 | 0.054 |
| Number of reflections | 88919 | |
| <I/σ(I)> | 28.5 | 24.3 |
| Completeness [%] | 97.2 | 98.6 |
| Redundancy | 4.2 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 277 | PEG 6000, AMMONIUM CITRATE, pH 5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
