1S3U
Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 1998-02-20 |
Detector | RIGAKU RAXIS IIC |
Wavelength(s) | 1.5418,1.5621,1.7321 |
Spacegroup name | H 3 |
Unit cell lengths | 85.173, 85.173, 77.856 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 2.500 |
R-factor | 0.165 |
Rwork | 0.165 |
R-free | 0.18200 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.016 |
RMSD bond angle | 0.050 |
Data scaling software | SCALEPACK |
Phasing software | PROTEIN |
Refinement software | PROFFT |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.500 |
High resolution limit [Å] | 2.500 | 2.400 |
Rmerge | 0.047 | |
Number of reflections | 7200 | |
Completeness [%] | 99.1 | 99.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | ammonium sulfate, 60-65%, 0.1 M phosphaste, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |