8W0D

Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with an isopropyl 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	139.487, 139.487, 544.117
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.610 - 2.700
R-factor	0.1861
Rwork	0.184
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.632
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]	49.610	2.770
High resolution limit [Å]	2.700	2.700
Rmerge	0.241	2.196
Rmeas	0.248	2.252
Rpim	0.055	0.496
Total number of observations	1726771	129235
Number of reflections	87265	6323
<I/σ(I)>	12.3	1.7
Completeness [%]	100.0
Redundancy	19.8	20.4
CC(1/2)	0.998	0.792

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-1195 added to the protein prior to crystallization. plate 13752 well B12 drop 1. Puck: PSL-1803, Cryo: 20% Glycerol + 80% crystallant.