4JIR
Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Epalrestat
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-17 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.106, 68.674, 49.323 |
| Unit cell angles | 90.00, 94.16, 90.00 |
Refinement procedure
| Resolution | 24.606 - 2.000 |
| R-factor | 0.16 |
| Rwork | 0.160 |
| R-free | 0.20980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.350 |
| Data reduction software | CrysalisPro |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 24.610 | 24.610 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.130 | 0.035 | 0.501 |
| Number of reflections | 21271 | ||
| Completeness [%] | 99.9 | 96.8 | 100 |
| Redundancy | 4.9 | 4.9 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 277 | 50 mM ammonium citrate, pH5.0, 7.5% PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
