4XS3
Crystal structure of a metabolic reductase with (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2012-10-10 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 82.586, 82.586, 306.599 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.924 - 3.291 |
R-factor | 0.2293 |
Rwork | 0.226 |
R-free | 0.28310 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.987 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASES |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 40.900 |
High resolution limit [Å] | 3.291 |
Number of reflections | 16627 |
<I/σ(I)> | 8.5 |
Completeness [%] | 90.6 |
Redundancy | 6.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 5.6 | 293 | 10 mM NADPH and 10 mM CaCl2 in a solution of 1.75 M (NH4)2SO4 and 0.1 M NaAc (pH 5.6), VAPOR DIFFUSION, HANGING DROP, temperature 293K |