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