4LEK
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 | 79.346, 79.346, 107.496 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 22.250 - 1.700 |
R-factor | 0.2032 |
Rwork | 0.202 |
R-free | 0.21800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.585 |
Data reduction software | MOSFLM |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.1.1) |
Refinement software | REFMAC |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 21.072 |
High resolution limit [Å] | 1.700 |
Number of reflections | 21377 |
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 |