4KAK
Crystal structure of human dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3S)-3-[3-methoxy-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-06-11 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 88.077, 93.634, 96.039 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.077 - 1.800 |
| R-factor | 0.2253 |
| Rwork | 0.223 |
| R-free | 0.26850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c2s |
| Phasing software | PHASER (for MR) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.820 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.061 | 0.492 |
| Number of reflections | 37016 | |
| <I/σ(I)> | 8.3 | 1 |
| Completeness [%] | 99.8 | |
| Redundancy | 3.95 | 3.88 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1M Tris-HCl pH 7.4, 0.2M Lithium sulfate, 30% (w/v) PEG 4000, 8% (v/v) ethanol, 11mM CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
