9FS3

Mutant S1538A of the dihydroorotase domain of human CAD protein in apo form

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	2024-04-11
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97926
Spacegroup name	C 2 2 21
Unit cell lengths	82.099, 158.499, 61.842
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.750 - 1.180
R-factor	0.1565
Rwork	0.155
R-free	0.17850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.147
Data scaling software	Aimless
Phasing software	PHASER (CCP4 v8.0)
Refinement software	REFMAC (CCP4 v8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.750	1.220
High resolution limit [Å]	1.180	1.180
Number of reflections	130558	12435
<I/σ(I)>	7.95	0.85
Completeness [%]	98.3
Redundancy	7.95
CC(1/2)	0.998	0.433

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	291	100 mM HEPES pH 7, 2.5 M sodium formate,