7KQ6

Crystal Structure of Acetyl-coenzyme A synthetase from Coccidioides immitis in complex with PRX

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 1 21 1
Unit cell lengths	106.980, 116.080, 107.330
Unit cell angles	90.00, 119.75, 90.00

Refinement procedure

Resolution	46.590 - 1.800
R-factor	0.1618
Rwork	0.162
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kcp
RMSD bond length	0.007
RMSD bond angle	0.791
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19rc4-4035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.048	0.017	0.545
Rmeas	0.057	0.020	0.656
Number of reflections	201793	2138	15201
<I/σ(I)>	15.73	50.8	2.1
Completeness [%]	95.8	86.7	97.9
Redundancy	3.066	3.185	2.989
CC(1/2)	0.999	0.999	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	287	CoimA.00629.a.FS11.PD00400 [Barcode: 313284h5, PuckID: ejj3-8, Cryo: 20% EG, Concentration: 10 mg/mL] 200 mM Potassium chloride, 20% (w/v) PEG 3350