6QCL

Citryl-CoA lyase core module of Chlorobium limicola ATP citrate lyase in complex with acetyl-CoA and L-malate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	102.730, 100.817, 105.012
Unit cell angles	90.00, 102.99, 90.00

Refinement procedure

Resolution	45.620 - 1.600
R-factor	0.158
Rwork	0.157
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hxj
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.620	1.700
High resolution limit [Å]	1.600	1.600
Rmeas	0.126	0.146
Number of reflections	270869	43070
<I/σ(I)>	11.86	1.31
Completeness [%]	98.8	97.6
Redundancy	6.8	6.9
CC(1/2)	0.998	0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.1	293	0.2 M Calcium chloride 20% PEG 3350 pH 5.1 Protein buffer: 20 mM HEPES, pH 7.4 150 mM NaCl 10 mM acetyl-CoA 50 mM L-Malate