9OCM

Crystal structure of dihydroorotate dehydrogenase from Leishmania brasiliensis in complex with (E)-5-(3-(4-nitrophenyl)allylidene)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	2024-06-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97714
Spacegroup name	P 21 21 21
Unit cell lengths	61.602, 104.108, 106.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.440 - 1.970
R-factor	0.187
Rwork	0.185
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.849
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.440	2.020
High resolution limit [Å]	1.970	1.970
Number of reflections	49126	3405
<I/σ(I)>	5.7
Completeness [%]	100.0
Redundancy	12.5	12
CC(1/2)	0.975	0.333

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).