4LAE
Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 79.360, 79.360, 107.104 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 18.850 - 1.690 |
| R-factor | 0.1953 |
| Rwork | 0.194 |
| R-free | 0.22450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.652 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.1) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | |
| High resolution limit [Å] | 1.690 |
| Number of reflections | 21614 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | PEG 4000, sodium acetate, pH 7.2, vapor diffusion, hanging drop, temperature 298K |
