8W0C

Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a cyclopentyl ester AMP 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	2023-11-23
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 61 2 2
Unit cell lengths	139.409, 139.409, 543.793
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.580 - 2.350
R-factor	0.1823
Rwork	0.181
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.705
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]	49.580	2.410
High resolution limit [Å]	2.350	2.350
Rmerge	0.207	2.253
Rmeas	0.212	2.310
Rpim	0.047	0.508
Total number of observations	2607480	195920
Number of reflections	130936	9531
<I/σ(I)>	12.6	1.7
Completeness [%]	100.0
Redundancy	19.9	20.6
CC(1/2)	0.998	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Berkeley B12: 25% PEG 3350, 0.1M HEPES pH 7.5, 0.2M (NH4)2SO4. CaalA.00629.a.FS11.PD00399 at 20 mg/mL. 2mM HGN-1192 added to the protein prior to crystallization. Plate: plate 13750 well B12, drop 2. Puck: PSL-1715, Cryo: 20% Glycerol + 80% crystallant.