8G0R

Crystal Structure of Acetyl-CoA synthetase in complex with a cyclopentyl 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	2022-10-30
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97949
Spacegroup name	P 1
Unit cell lengths	62.922, 86.971, 105.190
Unit cell angles	66.31, 73.22, 89.12

Refinement procedure

Resolution	25.670 - 2.600
R-factor	0.2077
Rwork	0.205
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.588
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]	49.560	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.092	0.604
Rmeas	0.112	0.731
Rpim	0.062	0.408
Total number of observations	180312	13918
Number of reflections	58184	4516
<I/σ(I)>	8.1	1.8
Completeness [%]	97.4
Redundancy	3.1	3.1
CC(1/2)	0.995	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Morpheus H3: 20%(v/v) Glycerol, 10% w/v PEG 4000, 100 mM Imidazole/MES, pH 6.5, 20 mM DL-Glutamic acid, 20 mM DL-Alanine; 20 mM Glycine, 20 mM DL-Lysine monohydrochloride and 20 mM DL-Serine, CrneC.00629.a.FS11.PD00460 at 10 mg/mL. SCRI MorphH3 / HGN1192, Puck: CPS5110 position 14, Cryo: Direct