6HG2

Hybrid dihydroorotase domain of human CAD with E. coli flexible loop, bound to fluoroorotate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	81.573, 159.288, 60.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.340 - 1.830
R-factor	0.1503
Rwork	0.150
R-free	0.16000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c6i
RMSD bond length	0.009
RMSD bond angle	1.047
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.340	1.890
High resolution limit [Å]	1.830	1.830
Rmeas	0.055	0.828
Number of reflections	35552	3499
<I/σ(I)>	19.9	2.8
Completeness [%]	99.8	99.9
Redundancy	6.5	6.9
CC(1/2)	0.999	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Protein at 2-3 mg/ml in 20 mM Tris pH 8, 0.15 M NaCl, 0.02 mM zinc sulfate, 0.2 mM TCEP, 4 mM fluoroorotate Mother liquor: 2.5-3 M potassium formate, 0.1 M HEPES pH 7.5