3SRS
S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-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) | 1.54 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 79.302, 79.302, 107.373 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 21.150 - 1.700 |
| R-factor | 0.1901 |
| Rwork | 0.188 |
| R-free | 0.22240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.409 |
| Data reduction software | MOSFLM (3.2.17) |
| Data scaling software | SCALA (3.2.17) |
| Phasing software | PHASER (2.1.1) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 68.680 | 22.228 | 1.790 |
| High resolution limit [Å] | 1.700 | 5.360 | 1.690 |
| Rmerge | 0.049 | 0.036 | 0.286 |
| Total number of observations | 6422 | 24595 | |
| Number of reflections | 22471 | ||
| <I/σ(I)> | 28.7 | 16.3 | 2.6 |
| Completeness [%] | 98.7 | 94.2 | 93.4 |
| Redundancy | 8.9 | 8.3 | 8.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 298 | PEG 8000, Mg acetate, MPD, ADA buffer, pH 6.2, vapor diffusion, hanging drop, temperature 298K |
