7KCP

Crystal structure of Acetyl-CoA Synthetase in Complex with Adenosine-5'-propylphosphate from Coccidioides posadasii C735

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	2019-11-14
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 63
Unit cell lengths	107.170, 107.170, 116.170
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.260 - 2.150
R-factor	0.1556
Rwork	0.154
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ifi
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

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	0.081	0.036	0.581
Rmeas	0.085	0.039	0.616
Number of reflections	41158	481	3025
<I/σ(I)>	20.04	52.45	4.2
Completeness [%]	100.0	99	100
Redundancy	9
CC(1/2)	0.999	0.998	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	RigakuReagents Morpheus screen, a6:10% w/v PEG 8000, 20% v/v ethylene glycol, 0.03M divalent cations (MgCl2, CaCl2), 0.1M MOPS/HEPES-Na pH7.5; CopoA.00629.a.FS11.PD00403 at 10 mg/ml, 1mM TCEP, 1mM BSI5663/Propyl-AMP; cryo: direct; tray 313285a6, puck ejj3-4