8G0T

Crystal Structure of Acetyl-CoA synthetase in complex with a cyclopropyl 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	62.682, 84.785, 105.471
Unit cell angles	113.29, 106.90, 90.96

Refinement procedure

Resolution	25.270 - 2.450
R-factor	0.2206
Rwork	0.218
R-free	0.26790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.519
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]	91.660	2.510
High resolution limit [Å]	2.450	2.450
Rmerge	0.089	0.835
Rmeas	0.105	0.972
Rpim	0.054	0.495
Total number of observations	247316	19251
Number of reflections	67989	5045
<I/σ(I)>	8.1	1.6
Completeness [%]	98.0
Redundancy	3.6	3.8
CC(1/2)	0.997	0.789

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 A2, HGN1193 cocrystallization (1 mM), Puck: PSL-0704, Cryo: 25% PEG200 + 75% crystallant