8G0V

Crystal Structure of Acetyl-CoA synthetase in complex with a propyne ester AMP inhibitor from Cryptococcus neoformans H99

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 1
Unit cell lengths	71.079, 81.827, 101.320
Unit cell angles	70.11, 74.37, 88.37

Refinement procedure

Resolution	24.670 - 1.900
R-factor	0.1745
Rwork	0.173
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.827
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]	91.560	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.057	0.688
Rmeas	0.067	0.832
Rpim	0.035	0.458
Total number of observations	571744	37927
Number of reflections	158139	11625
<I/σ(I)>	11.1	1.6
Completeness [%]	97.3
Redundancy	3.6	3.3
CC(1/2)	0.999	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	291	12.5% 8K, 0.2M NaCl, 0.1M K/Na phosphate, CrneC.00629.a.FS11.PD00460 at 10 mg/mL. Plate: Liu-S-058 well A7, HGN1196 cocrystallization (1 mM), Puck: PSL-0704, Cryo: 25% PEG200 + 75% crystallant