3D84
Structural Analysis of a Holo Enzyme Complex of Mouse Dihydrofolate Reductase with NADPH and a Ternary Complex with the Potent and Selective Inhibitor 2.4-Diamino-6-(-2'-hydroxydibenz[b,f]azepin-5-yl)methylpteridine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Detector technology | IMAGE PLATE |
Collection date | 2004-12-03 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.226, 61.172, 43.150 |
Unit cell angles | 90.00, 118.26, 90.00 |
Refinement procedure
Resolution | 23.830 - 1.900 |
R-factor | 0.18902 |
Rwork | 0.187 |
R-free | 0.22890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2fzj |
RMSD bond length | 0.018 |
RMSD bond angle | 2.063 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.010 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.034 | 0.076 |
Number of reflections | 13551 | |
<I/σ(I)> | 0.033 | 0.9 |
Completeness [%] | 90.7 | 50.5 |
Redundancy | 9.5 | 14 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 298 | 10 mM Hepes, pH 7.4, 17 mM Na acetate, pH 6.5, 85 mM Tris HCl, 25% PEG 4K, VAPOR DIFFUSION, HANGING DROP, temperature 298K |