7NYS

monomeric acetyl-CoA synthase in closed conformation with carbon monoxide bound to the Ni proximal of cluster A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.918
Spacegroup name	P 21 21 21
Unit cell lengths	70.276, 99.200, 238.584
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.560 - 2.000
R-factor	0.185
Rwork	0.184
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ru3
RMSD bond length	0.008
RMSD bond angle	0.977
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.560	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.048	0.629
Rmeas	0.067	0.889
Rpim	0.048	0.629
Number of reflections	112519	7917
<I/σ(I)>	9.1	1
Completeness [%]	99.2	99.4
Redundancy	2
CC(1/2)	0.999	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	0.1 M sodium malonate pH 6, 20% w/v PEG 3350, 5 mM Ti(III)citrate