3BCJ
Crystal structure of Aldose Reductase complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 15 |
| Detector technology | CCD |
| Collection date | 2005-03-01 |
| Detector | CUSTOM-MADE |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.200, 66.642, 47.280 |
| Unit cell angles | 90.00, 91.67, 90.00 |
Refinement procedure
| Resolution | 10.000 - 0.780 |
| R-factor | 0.1054 |
| Rwork | 0.100 |
| R-free | 0.11000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1PWN |
| RMSD bond length | 0.018 |
| RMSD bond angle | 0.035 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | SHELX |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.000 | 0.810 |
| High resolution limit [Å] | 0.780 | 0.780 |
| Number of reflections | 336314 | |
| Completeness [%] | 97.3 | 93.3 |
| Redundancy | 2.12 | 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 |
