6HG3

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

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	81.909, 159.472, 61.878
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.885 - 1.970
R-factor	0.16777196808
Rwork	0.167
R-free	0.18955
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c6i
RMSD bond length	0.004
RMSD bond angle	0.901
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.885	2.040
High resolution limit [Å]	1.970	1.970
Rmeas	0.062	0.456
Number of reflections	28867	2883
<I/σ(I)>	19.4	3.7
Completeness [%]	98.3	99.6
Redundancy	6.5	6.9
CC(1/2)	0.999	0.925

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 dihydroorotate Mother liquor: 2.5-3 M potassium formate, 0.1 M HEPES pH 7.5