6PRB
S. aureus dihydrofolate reductase co-crystallized with cyclopropyl-dimethyoxydihydropthalazine inhibitor and NADP(H)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-02-20 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.5418 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 79.090, 79.090, 105.652 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.830 - 2.000 |
R-factor | 0.1924 |
Rwork | 0.187 |
R-free | 0.23760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3m08 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.763 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.900 | 2.030 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.084 | 0.482 |
Number of reflections | 13803 | 675 |
<I/σ(I)> | 37.2 | |
Completeness [%] | 96.9 | |
Redundancy | 14.4 | |
CC(1/2) | 0.999 | 0.973 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 20% PEG6000, 0.1M MES, 0.15M Na Acetate |