3SR5
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 | 79.173, 79.173, 107.235 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 17.140 - 1.680 |
R-factor | 0.1961 |
Rwork | 0.195 |
R-free | 0.22750 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.432 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.17) |
Phasing software | PHASER (1.3.2) |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 68.566 | 17.923 | 1.770 |
High resolution limit [Å] | 1.680 | 5.310 | 1.680 |
Rmerge | 0.048 | 0.039 | 0.298 |
Total number of observations | 7236 | 28183 | |
Number of reflections | 22628 | ||
<I/σ(I)> | 33.8 | 15.1 | 2.5 |
Completeness [%] | 97.4 | 92.3 | 85.3 |
Redundancy | 11.6 | 9.3 | 10 |
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 |