4HOE
Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111E)
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 | 38.003, 66.538, 75.795 |
| Unit cell angles | 90.00, 93.11, 90.00 |
Refinement procedure
| Resolution | 20.500 - 1.760 |
| R-factor | 0.1832 |
| Rwork | 0.181 |
| R-free | 0.21600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1aoe |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.272 |
| Data reduction software | HKL-2000 |
| 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 | 0.063 | 0.048 | 0.202 |
| Number of reflections | 37088 | ||
| <I/σ(I)> | 18.9 | ||
| Completeness [%] | 98.1 | 95.6 | 87.4 |
| Redundancy | 3.7 | 3.5 | 3.6 |
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 |
