6E0B
Plasmodium falciparum dihydroorotate dehydrogenase C276F mutant bound with triazolopyrimidine-based inhibitor DSM1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-14 |
Detector | DECTRIS PILATUS3 X 6M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 64 |
Unit cell lengths | 85.522, 85.522, 138.879 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 42.761 - 2.099 |
R-factor | 0.179 |
Rwork | 0.178 |
R-free | 0.20500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3i65 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.140 |
High resolution limit [Å] | 2.099 | 5.700 | 2.100 |
Rmerge | 0.050 | 0.030 | 1.877 |
Rmeas | 0.053 | 0.031 | 2.000 |
Rpim | 0.016 | 0.009 | 0.679 |
Number of reflections | 33650 | 1722 | 1679 |
<I/σ(I)> | 10.5 | ||
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 11 | 11.4 | 8.3 |
CC(1/2) | 0.997 | 0.470 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.4 | 293 | 0.06 M ammonium sulfate, 0.1 M sodium acetate, 14% PEG 4000 (w/v), 24% glycerol, 10 mM DTT |