6QFB

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	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	2018-12-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976300
Spacegroup name	C 1 2 1
Unit cell lengths	214.277, 215.398, 158.421
Unit cell angles	90.00, 117.27, 90.00

Refinement procedure

Resolution	47.830 - 3.250
R-factor	0.164
Rwork	0.162
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pff 6hxi
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.030	3.450
High resolution limit [Å]	3.250	3.250
Rmeas	0.124	1.990
Number of reflections	99647	15851
<I/σ(I)>	11.11	0.91
Completeness [%]	99.2	98.2
Redundancy	4.5	4.51
CC(1/2)	0.999	0.341

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.15	293	17 % PEG 3350 0.2 M Na2HPO4 pH 8.15 Protein sample buffer