6ND2
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[2-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1063)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-16 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 78.878, 78.878, 107.908 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.439 - 2.243 |
R-factor | 0.1896 |
Rwork | 0.185 |
R-free | 0.23520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3f0q |
RMSD bond length | 0.012 |
RMSD bond angle | 1.746 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.280 |
High resolution limit [Å] | 2.240 | 2.240 |
Rmerge | 0.148 | 0.623 |
Number of reflections | 9714 | |
<I/σ(I)> | 16.06 | 1.7 |
Completeness [%] | 96.8 | |
Redundancy | 15.8 | 11.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 273 | 0.1M MES, pH 5.0, 0.1M Sodium Acetate, 13% PEG 10K, 20% gamma-butrylactone |