6HXM

Structure of the citryl-CoA lyase core module of human ATP citrate lyase in complex with citrate and CoASH in space group C2221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-25
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00003
Spacegroup name	C 2 2 21
Unit cell lengths	82.829, 111.192, 143.372
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.720 - 1.300
R-factor	0.167
Rwork	0.167
R-free	0.17800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	M. soehngenii ACL
RMSD bond length	0.010
RMSD bond angle	1.050
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]	50.000	1.380
High resolution limit [Å]	1.300	1.300
Rmeas	0.135	2.032
Rpim	0.061	1.148
Number of reflections	160720	25336
<I/σ(I)>	12.1	1.12
Completeness [%]	99.5	97.6
Redundancy	10.3	10.3
CC(1/2)	0.999	0.508

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M Na/K phosphate pH 5.5 0.1 M RbCl 0.1 M Na-citrate pH 5.5 25% PEG Smear Medium 25% PEG400 Citrate, CoAS Protein sample buffer 20 mM HEPES pH 7.4, 150 mM NaCL supplemented with 50 mM citrate pH 7.4 and 10 mM CoASH