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 |
