8W0J

Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a propyne AMP ester inhibitor

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	2023-12-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9785
Spacegroup name	P 61 2 2
Unit cell lengths	139.073, 139.073, 544.504
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.620 - 2.850
R-factor	0.1973
Rwork	0.196
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.581
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]	49.620	2.910
High resolution limit [Å]	2.850	2.850
Rmerge	0.219	1.839
Rmeas	0.230	1.922
Rpim	0.068	0.556
Total number of observations	819599	52402
Number of reflections	74076	4495
<I/σ(I)>	9.8	1.7
Completeness [%]	100.0
Redundancy	11.1	11.7
CC(1/2)	0.996	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Berkeley B5: 200 mM Lithium sulfate 20% (w/v) PEG 3350. CaalA.00629.a.FS11.PD00399 at 20 mg/mL. 2mM HGN-1196 added to the protein prior to crystallization. plate 13579 well B5 drop 2. Puck: PSL-1111, Cryo: 20% PEG 200 + 80% crystallant.