4OR7
Klebsiella pneumoniae dihydrofolate reductase complexed with NADPH and 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X4A |
Synchrotron site | NSLS |
Beamline | X4A |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 0.9789 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 61.161, 61.161, 105.426 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 37.360 - 1.760 |
R-factor | 0.2134 |
Rwork | 0.210 |
R-free | 0.25040 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.101 |
Data reduction software | HKL-2000 |
Data scaling software | d*TREK |
Phasing software | PHASER (for MR) |
Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.360 | 1.790 |
High resolution limit [Å] | 1.760 | 1.760 |
Number of reflections | 25725 | |
Completeness [%] | 100.0 | 100 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 100 mM cacodylate, 125 mM sodium acetate, 25% (w/v) PEG 8000, 11 mM calcium chloride, 11 mM bentaine hydrochloride, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K |