8G0S

Crystal Structure of Acetyl-CoA synthetase in complex with a cyclopentyl ester AMP inhibitor from Cryptococcus neoformans H99 (tetragonal form)

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	2022-12-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 41 21 2
Unit cell lengths	174.160, 174.160, 158.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.340 - 2.900
R-factor	0.1919
Rwork	0.190
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.678
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	174.160	2.980
High resolution limit [Å]	2.900	2.900
Rmerge	0.166	2.312
Rmeas	0.170	2.365
Rpim	0.037	0.498
Total number of observations	1134798	87526
Number of reflections	54700	3963
<I/σ(I)>	15.9	2
Completeness [%]	100.0
Redundancy	20.7	22.1
CC(1/2)	0.999	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	291	Morpheus G5 (75% dilution): 15%(v/v) PEG 500 MME, 7.5%(w/v) PEG 20000, 75 mM HEPES/MOPS, pH 7.5, 15 mM Sodium formate, 15 mM Ammonium acetate, 15 mM Sodium citrate tribasic, 15 mM Potassium sodium tartrate and 15 mM Sodium oxamate, CrneC.00629.a.FS11.PD00460 at 10 mg/mL. Plate: Liu-S-057, well E3 , HGN1192 soak for 24 hours (1 mM), Puck: PSL-0712, Cryo Morpheus G5 (100%): 20%(v/v) PEG 500 MME, 10%(w/v) PEG 20000, 100 mM HEPES/MOPS, pH 7.5, 20 mM Sodium formate, 20 mM Ammonium acetate, 20 mM Sodium citrate tribasic, 20 mM Potassium sodium tartrate and 20 mM Sodium oxamate