7S87

Crystal Structure of Dihydroorotate dehydrogenase from Plasmodium falciparum in complex with Orotate, FMN, and inhibitor NCGC00600348-01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-E
Synchrotron site	APS
Beamline	21-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 2 2 2
Unit cell lengths	124.726, 161.093, 92.569
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.500 - 2.750
R-factor	0.1728
Rwork	0.170
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vty
RMSD bond length	0.005
RMSD bond angle	0.953
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.600	2.880
High resolution limit [Å]	2.750	2.750
Rmerge	0.132	0.653
Rmeas	0.143	0.710
Rpim	0.054
Number of reflections	24145	3084
<I/σ(I)>	12.2	3.6
Completeness [%]	98.4
Redundancy	6.8	6.6
CC(1/2)	0.995	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	293	0.16 M Ammonium Sulfate, 0.1 M Sodium Acetate, 18% PEG4000, 10 mM DTT. Protein was co-crystallized with 2 mM DHOD, 5 mM NCGC00600348-01. cryo: 25% Glycerol