4KEB
Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-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 | 2012-06-12 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.97016 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 87.709, 93.659, 96.155 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 16.096 - 1.450 |
R-factor | 0.1693 |
Rwork | 0.167 |
R-free | 0.20620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2c2s |
RMSD bond length | 0.012 |
RMSD bond angle | 1.589 |
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 | 1.490 |
High resolution limit [Å] | 1.450 | 1.450 |
Number of reflections | 92033 | |
Completeness [%] | 99.3 | 100 |
Redundancy | 8 |
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, 25-32%(w/v) PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |