4HOF
Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H)
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 | 2012-06-26 |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 0.97916 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 37.931, 66.662, 75.417 |
Unit cell angles | 90.00, 93.13, 90.00 |
Refinement procedure
Resolution | 20.440 - 1.760 |
R-factor | 0.1812 |
Rwork | 0.180 |
R-free | 0.20590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1aoe |
RMSD bond length | 0.006 |
RMSD bond angle | 1.305 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.790 |
High resolution limit [Å] | 1.760 | 4.780 | 1.760 |
Rmerge | 0.070 | 0.055 | 0.203 |
Number of reflections | 37060 | ||
<I/σ(I)> | 18.7 | ||
Completeness [%] | 99.7 | 96.8 | 99.1 |
Redundancy | 4 | 3.5 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | PEG 3350, KMES, glycine, pH 6.5, vapor diffusion, hanging drop, temperature 277K |