9OBB

Crystal structure of dihydroorotate dehydrogenase from Leishmania brasiliensis in complex with 5-[(E)-3-(p-methoxyphenyl)-2-propenylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97714
Spacegroup name	P 21 21 21
Unit cell lengths	61.644, 104.595, 106.609
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.540 - 2.320
R-factor	0.1973
Rwork	0.194
R-free	0.24520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.896
Data reduction software	XDS (VERSION Jun 30, 2023 BUILT=20230630)
Data scaling software	pointless (1.12.14)
Phasing software	PHENIX (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.540	2.460
High resolution limit [Å]	2.320	2.320
Number of reflections	30574	3826
<I/σ(I)>	7.94	1.09
Completeness [%]	99.8
Redundancy	11.2
CC(1/2)	0.993	0.434

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	294.15	0.6-1.6 M ammonium sulfate, 0.25-1 M lithium sulfate, 0.1 M sodium citrate (pH 5.6).