9N68

Crystal structure of dihydroorotate dehydrogenase from Leishmania brasiliensis in complex with 5-(3-hydroxybenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione

This is a non-PDB format compatible entry.

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	2023-04-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.977180
Spacegroup name	P 21 21 21
Unit cell lengths	61.575, 104.895, 106.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.570 - 1.450
R-factor	0.1457
Rwork	0.144
R-free	0.17110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.430
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.570	1.460
High resolution limit [Å]	1.450	1.450
Number of reflections	122018	19235
<I/σ(I)>	1.1
Completeness [%]	98.9
Redundancy	6.9
CC(1/2)	0.999	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294.15	1.4M ammonium sulfate, 0.75M lithium sulfate, 0.1M sodium citrate pH5.6