9TM2

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	52.454, 163.831, 62.846
Unit cell angles	90.00, 107.88, 90.00

Refinement procedure

Resolution	29.910 - 2.400
R-factor	0.2067
Rwork	0.204
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.076
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.300	2.530
High resolution limit [Å]	2.400	2.400
Number of reflections	36960	4186
<I/σ(I)>	11.9
Completeness [%]	94.0
Redundancy	3
CC(1/2)	0.998	0.955

Crystallization Conditions

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