8W0M

Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a Acetyl Sulfamate 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	2023-12-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	101.399, 115.398, 106.265
Unit cell angles	90.00, 116.40, 90.00

Refinement procedure

Resolution	47.590 - 3.100
R-factor	0.19
Rwork	0.188
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.520
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]	49.410	3.180
High resolution limit [Å]	3.100	3.100
Rmerge	0.165	1.440
Rmeas	0.179	1.565
Rpim	0.067	0.607
Total number of observations	279234	19321
Number of reflections	39912	2931
<I/σ(I)>	9.2	1.4
Completeness [%]	99.9
Redundancy	7	6.6
CC(1/2)	0.995	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Berkeley B11: 100 mM Tris pH 8.5, 200 mM Ammonium sulfate, 25% (w/v) PEG 3350. CaalA.00629.a.FS11.PD00399 at 20 mg/mL. 2mM HGN-1076 added to the protein prior to crystallization. Plate: plate 13749 well C11 drop 1. Puck: PSL-1115, Cryo: 20% PEG 200 + 80% crystallant.