8PBI

Mutant R1617Q of the dihydroorotase domain of human CAD protein bound to the inhibitor fluoroorotate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-22
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.87313
Spacegroup name	C 2 2 21
Unit cell lengths	82.237, 159.575, 61.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.120 - 1.500
R-factor	0.1338
Rwork	0.133
R-free	0.15690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.992
Phasing software	PHASER (v8.0)
Refinement software	REFMAC (v8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.120	1.554
High resolution limit [Å]	1.500	1.500
Number of reflections	428605	41530
<I/σ(I)>	15.66	2.59
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	0.999	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM HEPES ph 7.5, 3M Sodium formate, 2 mM fluooorotate