3QLW
Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine (UCP120B)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-03 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.100 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 118.429, 118.646, 39.346 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.350 - 2.504 |
| R-factor | 0.24179 |
| Rwork | 0.241 |
| R-free | 0.25479 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1aoe |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.029 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 83.819 | 50.000 | 2.550 |
| High resolution limit [Å] | 2.504 | 6.810 | 2.504 |
| Rmerge | 0.092 | 0.057 | 0.251 |
| Number of reflections | 19750 | ||
| <I/σ(I)> | 19.5 | ||
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 7.8 | 7.1 | 7.7 |
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 |
