8EPS

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-22
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	63.138, 86.889, 105.861
Unit cell angles	66.22, 73.16, 89.32

Refinement procedure

Resolution	46.030 - 2.650
R-factor	0.1788
Rwork	0.176
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l4g
Data reduction software	XDS
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER
Refinement software	PHENIX (CrneC.00629.a)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.030	46.030	2.730
High resolution limit [Å]	2.650	11.240	2.650
Rmerge	0.068	0.027	0.343
Total number of observations	121803	1773	10095
Number of reflections	55144	749	4529
<I/σ(I)>	7.2	19.3	2.3
Completeness [%]	97.0	98.3	96.8
Redundancy	2.2	2.4	2.2
CC(1/2)	0.995	0.996	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Morpheus F3: 20%(v/v) Glycerol, 10% w/v PEG 4000, 100 mM Imidazole/MES, pH 6.5, 20 mM D-Glucose, 20 mM D-Mannose, 20 mM D-Galactose, 20 mM L-Fucose, 20 mM D-Xylose and 20 mM N-Acetyl-D-Glucosamine, CrneC.00629.a.FS11.PD00460 at 10 mg/mL. SCRI Tray367F3 HGN1194, Puck: PUCK CIDR002 pin5, Cryo: Direct