9CD8

Crystal Structure of Acetyl-CoA synthetase from Cryptococcus neoformans H99 in complex with inhibitor HGN-1310 (dd3-027)

This is a non-PDB format compatible entry.

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	2023-11-19
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 41 21 2
Unit cell lengths	176.224, 176.224, 159.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	124.610 - 2.400
R-factor	0.1805
Rwork	0.178
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.603
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5177)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	176.220	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.177	1.854
Rmeas	0.184	1.927
Rpim	0.051	0.523
Total number of observations	1273162	96895
Number of reflections	98167	7166
<I/σ(I)>	13	1.7
Completeness [%]	100.0
Redundancy	13	13.5
CC(1/2)	0.998	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Index F8: 0.2 M Ammonium sulfate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350. CrneC.00629.a.FS11.PD00460 at 10 mg/mL. 2mM HGN-1310 (dd3-027) inhibitor added to the protein prior to crystallization. Plate: 13756 well F8 drop 2. Puck: PSL-1509, Cryo: 20% glycerol + 80% crystallant