9FS2

Mutant S1538A of the dihydroorotase domain of human CAD protein bound to substrate

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	82.142, 158.579, 61.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.220 - 1.120
R-factor	0.1479
Rwork	0.147
R-free	0.16880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.328
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]	47.220	1.160
High resolution limit [Å]	1.120	1.120
Number of reflections	152076	13868
<I/σ(I)>	6.26	0.68
Completeness [%]	98.8
Redundancy	2
CC(1/2)	0.998	0.459

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	291	100 mM HEPES pH 7, 2.5 M sodium formate, 2 mM carbamoyl aspartate