8PBG

Mutant K1556T 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	82.060, 159.031, 61.933
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.530 - 1.460
R-factor	0.1241
Rwork	0.123
R-free	0.15080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.079
Phasing software	PHASER (v8.0)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.530	1.512
High resolution limit [Å]	1.460	1.460
Number of reflections	920961	89296
<I/σ(I)>	18.54	2.64
Completeness [%]	99.9
Redundancy	13.1
CC(1/2)	0.999	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	100 mM HEPES pH 7.5, 3M Sodium formate, 2 mM fluoorotate