8W0H

Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with an isopropyl AMP ester inhibitor (trigonal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-23
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9785
Spacegroup name	P 31 2 1
Unit cell lengths	113.915, 113.915, 354.437
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.330 - 2.950
R-factor	0.1894
Rwork	0.188
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.518
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5233: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.330	3.030
High resolution limit [Å]	2.950	2.950
Rmerge	0.171	1.598
Rmeas	0.181	1.689
Rpim	0.056	0.543
Total number of observations	579870	40067
Number of reflections	57351	4177
<I/σ(I)>	11.7	1.6
Completeness [%]	100.0
Redundancy	10.1	9.6
CC(1/2)	0.997	0.579

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Berkeley G9: 0.1 M BIS-TRIS pH 6.5 , 45% PEG 400. CaalA.00629.a.FS11.PD00399 at 20 mg/mL. 2mM HGN-1195 added to the protein prior to crystallization. plate 13752 well G9 drop 1. Puck: PSL-1808, Cryo: Direct.