9TLZ

Plasmodium falciparum dihydroorotate dehydrogenase in complex with 3-hydroxy-1-methyl pyrazole derivatives

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	193.15
Detector technology	PIXEL
Collection date	2024-05-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	52.364, 163.130, 62.656
Unit cell angles	90.00, 107.91, 90.00

Refinement procedure

Resolution	48.130 - 2.950
R-factor	0.1934
Rwork	0.190
R-free	0.26130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.229
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: v1.0))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.130	3.110
High resolution limit [Å]	2.950	2.950
Rmerge	0.085	0.386
Rmeas	0.102	0.461
Rpim	0.055	0.249
Number of reflections	20616	9676
<I/σ(I)>	10	2.7
Completeness [%]	97.9	99
Redundancy	3.1
CC(1/2)	0.995	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1 M Tris HCl pH 7.5, 35% (w/v) PEG 4000, 50 mM sodium formate