8V4P

Crystal structure of Acetyl-CoA synthetase 2 in complex with Adenosine-5'-allylphosphate 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	138.543, 138.543, 543.538
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.510 - 2.300
R-factor	0.2127
Rwork	0.211
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.516
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]	49.510	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.122	2.881
Rmeas	0.125	2.950
Rpim	0.028	0.632
Total number of observations	2787850	142098
Number of reflections	137721	6684
<I/σ(I)>	18	1.6
Completeness [%]	100.0
Redundancy	20.2	21.3
CC(1/2)	0.999	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Berkeley B12: 25% (w/v) PEG 3350, 100 mM Hepes free acid/ Sodium hydroxide pH 7.5, 200 mM Ammonium sulfate. CaalA.00629.a.FS11.PD00399 at 20 mg/mL. 2mM Adenosine-5'-allylphosphate added to the protein prior to crystallization. Plate: 13583 well B12 drop 2. Puck: PSL-1611, Cryo: 10% PEG 200 + 90% well.