3QLR
Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A)
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 1 21 1 |
| Unit cell lengths | 37.990, 66.266, 75.888 |
| Unit cell angles | 90.00, 92.93, 90.00 |
Refinement procedure
| Resolution | 37.900 - 2.149 |
| R-factor | 0.1789 |
| Rwork | 0.175 |
| R-free | 0.24410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1aoe |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.324 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.190 |
| High resolution limit [Å] | 2.149 | 5.830 | 2.149 |
| Rmerge | 0.067 | 0.056 | 0.124 |
| Number of reflections | 20375 | ||
| <I/σ(I)> | 19.4 | ||
| Completeness [%] | 98.8 | 98.5 | 98 |
| Redundancy | 3.7 | 3.8 | 3.7 |
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 |
