7MMZ

Crystal Structure of Acetyl-coenzyme A synthetase from Legionella pneumophila Philadelphia 1 in complex with ethyl-AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-11
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	74.930, 74.930, 228.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.470 - 2.400
R-factor	0.1904
Rwork	0.188
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pg4 as per Morda
RMSD bond length	0.006
RMSD bond angle	0.757
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19 dev 4205)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.064	0.033	0.618
Rmeas	0.069	0.036	0.662
Number of reflections	26436	350	1908
<I/σ(I)>	20.74	41.44	4.42
Completeness [%]	99.5	90.7	100
Redundancy	7.846	6.317	8.156
CC(1/2)	0.998	0.998	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	RigakuReagents Wizard JCSG Top96 screen, condition B6: 100mM HEPES free acid / sodium hydroxide pH 7.5, 20% (w/V) PEG 4000, 20% (V/V) isopropanol: LepnA.00629.a.B1.PW38314 at 20mg/ml + 2mM TCEP + 3mM ethylAMP (BSI111322): tray 319765 B6, cryo 20% EG + compound: puck hyq3-9.