6HXL

Structure of the citryl-CoA lyase core module of human ATP citrate lyase in complex with citrate and CoASH (space group P21)

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	P 1 21 1
Unit cell lengths	67.711, 147.895, 113.688
Unit cell angles	90.00, 105.28, 90.00

Refinement procedure

Resolution	47.850 - 1.350
R-factor	0.157
Rwork	0.156
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	M. soehngenii ACL structure
RMSD bond length	0.010
RMSD bond angle	1.110
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	1.430
High resolution limit [Å]	1.350	1.350
Rmerge		1.641
Rmeas	0.128	1.645
Rpim	0.072	1.041
Number of reflections	458935	71629
<I/σ(I)>	8.96	1.05
Completeness [%]	97.4	94.2
Redundancy	6.9	6.7
CC(1/2)	0.997	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	21% PEG8000 0.1 M HEPES pH 7.0 0.15 M ammonium sulphate Protein sample buffer 20 mM HBS, 150 mM NaCl, pH 7.4 supplemented with 50 mM citrate pH 7.4 and 10 mM CoASH