8V4R

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

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	2023-10-08
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	139.407, 139.407, 542.252
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.460 - 2.700
R-factor	0.2075
Rwork	0.206
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.617
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5162)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.460	2.750
High resolution limit [Å]	2.700	2.700
Rmerge	0.185	2.352
Rmeas	0.189	2.416
Rpim	0.042	0.551
Total number of observations	1734018	86390
Number of reflections	86857	4524
<I/σ(I)>	14.5	1.7
Completeness [%]	100.0
Redundancy	20	19.1
CC(1/2)	0.999	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Berkeley D2: 29% (w/v) PEG 3350, 100 mM Hepes free acid/ Sodium hydroxide pH 7.5, 200 mM Potassium sodium tartrate. CaalA.00629.a.FS11.PD00399 at 20 mg/mL. 2mM ADP, acetate and CoA added to the protein prior to crystallization. Plate: 13581 well D2 drop 3. Puck: PSL-1608, Cryo: 20% PEG 200 + 80% Berkeley D2.