3QLS
Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)
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 | 2010-05-02 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.100 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.897, 66.475, 75.538 |
| Unit cell angles | 90.00, 93.18, 90.00 |
Refinement procedure
| Resolution | 49.880 - 1.733 |
| R-factor | 0.1712 |
| Rwork | 0.169 |
| R-free | 0.20670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1aoe |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| 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 | 1.760 |
| High resolution limit [Å] | 1.730 | 4.690 | 1.730 |
| Rmerge | 0.085 | 0.034 | 0.258 |
| Number of reflections | 35418 | ||
| <I/σ(I)> | 17.9 | ||
| Completeness [%] | 90.8 | 98.9 | 47.3 |
| Redundancy | 3.8 | 4 | 2.3 |
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 |
