8CQ9
Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(4-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-14 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.658, 71.068, 72.430 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.220 - 1.750 |
R-factor | 0.2001 |
Rwork | 0.199 |
R-free | 0.22760 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.352 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.950 | 1.780 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.140 | 1.092 |
Rmeas | 0.147 | 1.162 |
Rpim | 0.042 | 0.387 |
Total number of observations | 394870 | 14871 |
Number of reflections | 32762 | 1718 |
<I/σ(I)> | 12.8 | 2.2 |
Completeness [%] | 99.8 | |
Redundancy | 12.1 | 8.7 |
CC(1/2) | 0.997 | 0.734 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.6M ammonium sulphate, 100 mM MES, 10 mM CoCl2 |