8CQA
Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)phenyl)acetamide
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 | 61.349, 72.058, 72.248 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.760 - 2.000 |
R-factor | 0.2324 |
Rwork | 0.207 |
R-free | 0.27560 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.478 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.760 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmeas | 0.091 | 1.234 |
Rpim | 0.025 | 0.342 |
Total number of observations | 283162 | 40858 |
Number of reflections | 22315 | 3215 |
<I/σ(I)> | 14.9 | 2.2 |
Completeness [%] | 100.0 | |
Redundancy | 12.7 | 12.7 |
CC(1/2) | 0.999 | 0.834 |
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 |