6PR8
S. aureus dihydrofoate reductase co-crystallized with 3,5-dimethylphenyl-dihydropthalazine inhibitor and NADP(H)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-08-02 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 78.890, 78.890, 107.900 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 23.292 - 2.010 |
R-factor | 0.1796 |
Rwork | 0.177 |
R-free | 0.23080 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3m08 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.769 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.300 | 2.080 |
High resolution limit [Å] | 2.010 | 2.010 |
Rmerge | 0.075 | 0.303 |
Number of reflections | 13486 | 1301 |
<I/σ(I)> | 16.4 | |
Completeness [%] | 97.5 | |
Redundancy | 11.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 20% PEG6000, 0.1M MES, 0.15M NaAcetate |