8RPL

AMP-forming acetyl-CoA synthetase from Chloroflexota bacterium with bound acetyl AMP

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	2023-09-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97630
Spacegroup name	H 3 2
Unit cell lengths	161.909, 161.909, 817.234
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.304 - 2.370
Rwork	0.161
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.698
Data reduction software	XDS (20230630)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.560
High resolution limit [Å]	2.370	2.370
Rmeas	0.146	2.970
Number of reflections	167479	34212
<I/σ(I)>	16	1.13
Completeness [%]	99.9	100
Redundancy	20.4	21.6
CC(1/2)	0.999	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	2 uL (protein in 50 mM HEPES pH 7.5, 100 mM KCl) + 2 uL (25% PEG 400, 0.1 M Na-MES, pH 6.5, 0.05 M MnCl2 or MgCl2)