1S3W
Structure Determination of Tetrahydroquinazoline Antifoaltes 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 | 1994-01-20 |
| Detector | RIGAKU RAXIS IIC |
| Wavelength(s) | 1.5418,1.5621,1.7321 |
| Spacegroup name | H 3 |
| Unit cell lengths | 86.981, 86.981, 76.855 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.900 |
| R-factor | 0.216 |
| Rwork | 0.177 |
| R-free | 0.21600 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.180 |
| 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 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.071 | 0.071 |
| Number of reflections | 10995 | |
| Completeness [%] | 90.1 | 91.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
