8PBN

Mutant R1789Q of the dihydroorotase domain of human CAD protein bound to the inhibitor fluoorotate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	81.933, 158.236, 61.673
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.050 - 1.710
R-factor	0.1475
Rwork	0.145
R-free	0.18690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.892
Phasing software	PHASER (v8.0)
Refinement software	REFMAC (v8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.050	1.775
High resolution limit [Å]	1.710	1.714
Number of reflections	288962	28941
<I/σ(I)>	16.94	2.29
Completeness [%]	99.9
Redundancy	6.7
CC(1/2)	0.999	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	100mM Tris-HCl pH7, 2.7 M sodium formate, 2 mM fluoroorotate