7KDS

Crystal structure of Acetyl-CoA synthetase 2 in complex with Adenosine-5'-propylphosphate from Candida albicans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97949
Spacegroup name	P 41 3 2
Unit cell lengths	166.920, 166.920, 166.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 2.900
R-factor	0.2355
Rwork	0.232
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ifi
RMSD bond length	0.003
RMSD bond angle	0.493
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19rc2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.980
High resolution limit [Å]	2.900	12.970	2.900
Rmerge	0.081	0.032	2.617
Rmeas	0.082	0.033	2.655
Number of reflections	18239	262	1305
<I/σ(I)>	34.52	107.47	1.55
Completeness [%]	99.9	96	100
Redundancy	38.471	29.076	35.162
CC(1/2)	1.000	1.000	0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	Microlytics MCSG1 screen, condition G10: 100mM Mg-formate, 15% (wV) PEG 3350: CaalA.00629.a.FS11.PD00399 at 10mg/ml + 1mM Propyl-AMP + 1mM TCEP: tray: 313278g10: cryo: 25% EG + compounds: puck cfh0-10