8PBH

Mutant R1617Q 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	82.413, 159.722, 61.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.760 - 1.870
R-factor	0.1546
Rwork	0.153
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.825
Phasing software	PHASER (v8.0)
Refinement software	REFMAC (v8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.760	1.937
High resolution limit [Å]	1.870	1.870
Number of reflections	34222	20412
<I/σ(I)>	11.45	2.57
Completeness [%]	99.8
Redundancy	5.9
CC(1/2)	0.999	0.966

Crystallization Conditions

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