1S3Y
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 | 1998-01-29 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.5418,1.5621,1.7321 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 37.359, 43.286, 61.397 |
| Unit cell angles | 90.00, 94.65, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.250 |
| R-factor | 0.233 |
| Rwork | 0.233 |
| R-free | 0.28900 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.220 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.330 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.177 | |
| Number of reflections | 6996 | |
| Completeness [%] | 73.9 | 76.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | thermal gradient | 6 | 298 | 50 mM MES, 100 mM KCl, pH 6.0, thermal gradient, temperature 298K |
