8W0B

Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a cyclopropyl 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	2023-11-23
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 61 2 2
Unit cell lengths	139.779, 139.779, 544.422
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.650 - 2.300
R-factor	0.1881
Rwork	0.186
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.689
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]	49.650	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.217	2.978
Rmeas	0.220	3.016
Rpim	0.035	0.476
Total number of observations	5556415	405654
Number of reflections	140362	10180
<I/σ(I)>	16.6	1.7
Completeness [%]	100.0
Redundancy	39.6	39.8
CC(1/2)	0.999	0.881

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-1193 added to the protein prior to crystallization. plate 13749 well B12, drop 3. Puck: PSL-1707, Cryo: 20% Glycerol + 80% crystallant.