4KFJ
Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-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 |
Collection date | 2012-06-29 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.97916 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 87.811, 94.075, 96.294 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.893 - 1.760 |
R-factor | 0.1986 |
Rwork | 0.196 |
R-free | 0.24510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c2s |
RMSD bond length | 0.012 |
RMSD bond angle | 1.600 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (for MR) |
Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.790 |
High resolution limit [Å] | 1.760 | 1.760 |
Number of reflections | 39426 | |
Completeness [%] | 98.8 | 97 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1M Tris-HCl, 0.2-0.3M Lithium sulfate, 25-30% (w/v) PEG 4000, 1% (v/v) trifluoroethanol, 11mM MgCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |