8RAK

Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-isopropyl-5-methyl-4-(pyridin-4-yloxy)phenyl)pyrazolo[1,5-a]pyridine-3-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	93.15
Detector technology	PIXEL
Collection date	2022-01-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8731
Spacegroup name	P 32 2 1
Unit cell lengths	91.474, 91.474, 124.032
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.610 - 1.850
R-factor	0.1655
Rwork	0.164
R-free	0.18610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.929
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]	48.830	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.126	0.726
Number of reflections	51817	7488
<I/σ(I)>	9
Completeness [%]	100.0
Redundancy	6.6
CC(1/2)	0.996	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	2M ammonium sulphate, 100 mM sodium acetate pH 4.8, and 30 % v/v glycerol