8PBJ

Mutant R1722W of the dihydroorotase domain of human CAD protein bound to the substrate carbamoyl aspartate

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	82.219, 158.537, 61.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.250 - 1.550
R-factor	0.139
Rwork	0.137
R-free	0.17200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.088
Phasing software	PHASER (v8.0)
Refinement software	REFMAC (v8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.250	1.605
High resolution limit [Å]	1.550	1.550
Number of reflections	260707	25487
<I/σ(I)>	10.18	2.39
Completeness [%]	98.2
Redundancy	6.7
CC(1/2)	0.997	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	100 mM Tris-HCl, 2.5 M sodium formate, 2 mM carbamoyl aspartate