8PBK

Mutant R1722W of the dihydroorotase domain of human CAD protein bound to the inhibitor fluoorotate

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	82.158, 158.123, 61.939
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 1.690
R-factor	0.1412
Rwork	0.139
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.924
Phasing software	PHASER (v8.0)
Refinement software	REFMAC (v8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.360	1.752
High resolution limit [Å]	1.690	1.692
Number of reflections	300172	30081
<I/σ(I)>	9.58	2.4
Completeness [%]	98.6
Redundancy	6.7
CC(1/2)	0.996	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	100 mM HEPES, 2.4M Sodium formate, 2 mM fluoorotate