6OC1

Crystal structure of human DHODH with TAK-632

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978720
Spacegroup name	P 21 3
Unit cell lengths	113.668, 113.668, 113.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.450 - 2.700
R-factor	0.23328
Rwork	0.230
R-free	0.29394
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oqv
RMSD bond length	0.002
RMSD bond angle	1.264
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.850
High resolution limit [Å]	2.700	2.700
Number of reflections	13751	2169
<I/σ(I)>	21.58	2.05
Completeness [%]	99.9	99.8
Redundancy	20	15
CC(1/2)	0.999	0.711

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	293	Sodium Phosphate