4XEC
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1061)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-04-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.10 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 78.902, 78.902, 108.118 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.880 - 2.692 |
R-factor | 0.1641 |
Rwork | 0.156 |
R-free | 0.23270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3f0q |
RMSD bond length | 0.008 |
RMSD bond angle | 1.343 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX ((phenix.refine: 1.9_1692)) |
Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.880 | 2.960 |
High resolution limit [Å] | 2.690 | 2.690 |
Rmerge | 0.480 | |
Number of reflections | 5929 | |
<I/σ(I)> | 38.6 | 9 |
Completeness [%] | 100.0 | 98.6 |
Redundancy | 18.2 | 17.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.25 | 277 | 0.1M MES pH 6.25, 0.1M Sodium Acetate, 13% PEG 10,000, 0.5% gamma-Butrylactone |