7KQZ

Crystal Structure of Acetyl-CoA synthetase in complex with adenosine-5'-ethylphosphate from Coccidioides immitis RS

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	2020-10-01
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 63
Unit cell lengths	107.200, 107.200, 116.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.250 - 2.150
R-factor	0.1684
Rwork	0.167
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ifi
RMSD bond length	0.007
RMSD bond angle	0.790
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19rc4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.067	0.027	0.557
Rmeas	0.071	0.029	0.589
Number of reflections	41174	483	3016
<I/σ(I)>	21.83	52.4	4.24
Completeness [%]	100.0	98.2	100
Redundancy	9.423	8.65	9.553
CC(1/2)	0.999	0.999	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	Optimization condition around Molecular Dimensions MCSG1 H3: 200mM lithium acetate, 19.1% PEG 3350: CoimA.00629.a.FS11.PD00401 at 10mg/ml + 1mM TCEP + 1mM ethylAMP: tray 317942 F7: cryo: 20% EG + ligands: puck FBB2-2.