6HXK

Structure of the citryl-CoA lyase core module of human ATP citrate lyase in complex with citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	67.341, 123.890, 139.796
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.940 - 1.850
R-factor	0.166
Rwork	0.165
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	CCL core module from C. limicola
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.340	1.960
High resolution limit [Å]	1.850	1.850
Rmeas	0.205	1.606
Number of reflections	100132	15942
<I/σ(I)>	8.69	8.7
Completeness [%]	99.8	99.5
Redundancy	9.2	9.2
CC(1/2)	0.996	0.499

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Na2SO4 pH 6.7 20% PEG3350 Protein sample buffer: 20 mM HEPES pH 7.4 150 mM NaCl supplemented with 50 mM Citrate pH 7.4