8PBE

Mutant K1556T 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	82.189, 159.269, 61.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.600 - 1.710
R-factor	0.137
Rwork	0.135
R-free	0.18100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.985
Phasing software	PHASER (v8.0)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.600	1.772
High resolution limit [Å]	1.710	1.711
Number of reflections	290216	29554
<I/σ(I)>	12.97	2.46
Completeness [%]	99.9	99.91
Redundancy	6.6	6.8
CC(1/2)	1.000	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	100 mM HEPES pH 7.5, 3M sodium formate, 2 mM carbamoyl aspartate