7Z6C

Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-ispropyl-5-methyl-4-phenoxyphenyl)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
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	91.100, 91.100, 124.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.550 - 1.850
R-factor	0.1778
Rwork	0.177
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6oc0
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.760	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.113	0.763
Number of reflections	51366	7438
<I/σ(I)>	8.8
Completeness [%]	99.9
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Ammonium sulfate 2 M, 100 mM sodium acetate pH 4.8, 30% glycerol.