1S3V
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 RU200 |
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 | 106.970, 106.970, 43.856 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 1.800 |
R-factor | 0.173 |
Rwork | 0.173 |
R-free | 0.19200 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.016 |
RMSD bond angle | 0.046 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PROTEIN |
Refinement software | PROFFT |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.810 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.042 | |
Number of reflections | 13649 | |
Completeness [%] | 90.3 | 55.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | 60-65% ammonium sulfate, 0.1 M phosphate buffer, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |