3V35
Aldose reductase complexed with a nitro compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-03 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.927, 68.158, 48.934 |
| Unit cell angles | 90.00, 93.75, 90.00 |
Refinement procedure
| Resolution | 24.402 - 1.900 |
| R-factor | 0.1454 |
| Rwork | 0.143 |
| R-free | 0.18260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1us0 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.172 |
| Data reduction software | CrysalisPro |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.7.2_869)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 24.402 | 24.400 | 2.000 |
| High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
| Rmerge | 0.095 | 0.035 | 0.356 |
| Number of reflections | 24241 | ||
| <I/σ(I)> | 13.7 | 35.6 | 3.4 |
| Completeness [%] | 99.6 | 98.7 | 97.3 |
| Redundancy | 6.1 | 6.5 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 277 | 120mM ammonium citrate pH 5.0, 20% (m/V) PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
