9EZ9

Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor N-(3'-(2,2-difluoropropoxy)-2,3,5,6-tetrafluoro-[1,1'-biphenyl]-4-yl)-2-hydroxypyrazolo[1,5-a]pyridine-3-carboxamide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	83.15
Detector technology	PIXEL
Collection date	2021-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 32 2 1
Unit cell lengths	91.071, 91.071, 123.441
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.150 - 2.600
R-factor	0.1792
Rwork	0.176
R-free	0.23250
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: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.610	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.240
Number of reflections	18434	2643
<I/σ(I)>	2
Completeness [%]	98.6
Redundancy	5.8
CC(1/2)	0.978	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	2 M ammonium sulphate, 100 mM sodium acetate pH 4.8 and 20 % v/v glycerol