7KVY

Crystal Structure of Acetyl-CoA synthetase in complex with adenosine-5'-ethylphosphate and Co-enzyme A 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	2020-09-24
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 63
Unit cell lengths	106.940, 106.940, 115.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.310 - 1.900
R-factor	0.164
Rwork	0.163
R-free	0.19300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kcp
RMSD bond length	0.007
RMSD bond angle	0.827
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19RC4_4035)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.053	0.860
Number of reflections	59143
<I/σ(I)>	18.29	2.09
Completeness [%]	100.0	100
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	287	Optimization conditions around RigakuReagents JCSG H3: 18.32@ PEG3,350, 0.2M Lithium acetate; CoimA.00629.a.FS11.PD00401 at 10 mg/mL + 1mM TCEP (added first) + 1mM adenosine-5'-ethylphosphate + 1mM Co-EnzymeA; Cryo: 20% ethylene glycol; tray 317944f5, puck dzd7-5.