8V5G

Crystal Structure of Acetyl-CoA synthetase from Cryptococcus neoformans H99 in complex with an ethylsulfamide AMP 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	2023-10-08
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	72.010, 183.850, 84.725
Unit cell angles	90.00, 93.40, 90.00

Refinement procedure

Resolution	76.840 - 2.500
R-factor	0.2344
Rwork	0.232
R-free	0.27380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.769
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]	183.850	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.122	0.704
Rmeas	0.139	0.796
Rpim	0.065	0.366
Total number of observations	336299	25929
Number of reflections	75632	5607
<I/σ(I)>	8.1	2.1
Completeness [%]	99.8
Redundancy	4.4	4.6
CC(1/2)	0.993	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	Proplex B10: 0.15 M ammonium sulfate, 0.1 M MES 6.0, 15 % w/v PEG 4000. CrneC.00629.a.FS11.PD00460 at 10 mg/mL. 2mM HGN-1224 (AMP-ethylsulfamide) added to the protein prior to crystallization. Plate: 13642 well B10 drop 1. Puck: PSL-1805, Cryo: 22% PEG 200 + 78% Well.