3ROA
Candida glabrata dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1004)
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 41 |
| Unit cell lengths | 42.710, 42.710, 229.470 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.720 - 2.301 |
| R-factor | 0.2069 |
| Rwork | 0.204 |
| R-free | 0.25800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.273 |
| 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] | 42.720 | 50.000 | 2.350 |
| High resolution limit [Å] | 2.301 | 6.270 | 2.301 |
| Rmerge | 0.080 | 0.050 | 0.222 |
| Number of reflections | 16713 | ||
| <I/σ(I)> | 12 | ||
| Completeness [%] | 97.2 | 97.6 | 100 |
| Redundancy | 4.7 | 4.7 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | PEG 4000, Magnesium chloride, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
