4KBN
human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-12-02 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54178 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 87.669, 93.784, 95.991 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.996 - 1.840 |
| R-factor | 0.2298 |
| Rwork | 0.227 |
| R-free | 0.27720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2c2s |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.955 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8_1069)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 1.910 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.071 | 0.317 |
| Number of reflections | 34606 | |
| <I/σ(I)> | 6.9 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.2 | 4.11 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.1M Tris-HCl, 0.2-0.3M Li2SO4, 25-32% (w/v) PEG 4000, 8% (v/v) ethanol, 11mM MgCl2, 11mM SrCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
