8W0L

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

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	139.179, 139.179, 543.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.620 - 2.750
R-factor	0.2043
Rwork	0.203
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.813
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]	48.620	2.820
High resolution limit [Å]	2.750	2.750
Rmerge	0.180	2.487
Rmeas	0.185	2.547
Rpim	0.041	0.550
Total number of observations	1641529	125188
Number of reflections	82254	5931
<I/σ(I)>	15.2	1.7
Completeness [%]	100.0
Redundancy	20	21.1
CC(1/2)	0.999	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Berkeley B12: 200 mM Ammonium sulfate, 25% (w/v) PEG 3350, 100 mM HEPES pH 7.5. CaalA.00629.a.FS11.PD00399 at 20 mg/mL. 2mM HGN-1196 and 2mM CoA added to the protein prior to crystallization. plate 13753 well B12 drop 2. Puck: PSL-1314, Cryo: 20% PEG 200 + 80% crystallant.