6ZNW

Methanosaeta concilii ATP citrate lyase (D541A mutant) in complex with (3S)-citryl-CoA.

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	2020-06-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976245
Spacegroup name	I 2 2 2
Unit cell lengths	73.531, 154.373, 276.054
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.040 - 2.121
R-factor	0.1866
Rwork	0.186
R-free	0.20340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hxi
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	XDS (20200131)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	139.000	2.250
High resolution limit [Å]	2.120	2.120
Rmeas	0.011	2.596
Number of reflections	88579	13824
<I/σ(I)>	18.58	0.92
Completeness [%]	99.2	96.5
Redundancy	13.6	11.4
CC(1/2)	0.999	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.02 M xylitol 0.02 M myo-inositol 0.02 M D-(-)-fructose 0.02 M L-rhamnose monohydrate 0.02 M D-sorbitol 0.1 M BES/Triethanolamine pH 7.5 12.5 % PEG4000 20 % 1,2,6-hexanetriol