6PRD
S. aureus dihydrofolate reductase co-crystallized with para-methoxyphenyl-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 | 2015-02-23 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.5418 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 79.062, 79.062, 105.511 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.790 - 2.010 |
R-factor | 0.1932 |
Rwork | 0.190 |
R-free | 0.22620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3m08 |
RMSD bond length | 0.004 |
RMSD bond angle | 1.148 |
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] | 41.800 | 2.040 |
High resolution limit [Å] | 2.010 | 2.010 |
Rmerge | 0.062 | 0.167 |
Number of reflections | 13335 | 612 |
<I/σ(I)> | 14.1 | |
Completeness [%] | 98.0 | |
Redundancy | 8.9 | |
CC(1/2) | 0.998 | 0.989 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 20%PEG6000, 0.1M MES, 0.15M Na Acetate |