6HXH

Structure of the human ATP citrate lyase holoenzyme in complex with citrate, coenzyme A and Mg.ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999977
Spacegroup name	P 1
Unit cell lengths	150.364, 154.011, 154.087
Unit cell angles	91.53, 110.04, 107.46

Refinement procedure

Resolution	48.460 - 3.300
R-factor	0.157
Rwork	0.156
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hxi
RMSD bond length	0.010
RMSD bond angle	1.160
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]	48.460	3.380
High resolution limit [Å]	3.300	3.300
Rmeas	0.201	2.800
Number of reflections	176777	98495
<I/σ(I)>	8.38	0.77
Completeness [%]	95.4	95.7
Redundancy	7.5	7.6
CC(1/2)	0.997	0.283

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.15	293	13.5% PEG3350 0.2 M Na2HPO4 pH 8.15 Protein sample buffer: 20 mM citrate pH 6.0 10 mM CoASH 50 mM Mg.ADP