7O0D

monomeric acetyl-CoA synthase in open conformation with methanethiol moiety of CoA bound to nickel proximal

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	2020-07-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9184
Spacegroup name	H 3 2
Unit cell lengths	199.344, 199.344, 168.268
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.880 - 2.300
R-factor	0.1974
Rwork	0.196
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ru3
RMSD bond length	0.004
RMSD bond angle	0.794
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]	48.880	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.027	0.589
Rmeas	0.038	0.833
Rpim	0.027	0.589
Number of reflections	56520	3807
<I/σ(I)>	22.4	1.3
Completeness [%]	99.5	95.3
Redundancy	2	2
CC(1/2)	1.000	0.613

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	150 mM MES pH 6.0, 2 M ammonium sulfate, 5% v/v PEG 300, 5 mM CoA trilithium salt