5VPV

Crystal structure of Apo Cryptococcus neoformans H99 Acetyl-CoA Synthetase with an Acetylated Active Site Lysine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 41 21 2
Unit cell lengths	176.980, 176.980, 159.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.277 - 2.600
R-factor	0.1591
Rwork	0.156
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.843
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX (dev_2744)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.277	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.160	0.521
Number of reflections	78331
<I/σ(I)>	12.18	5.02
Completeness [%]	100.0	100
Redundancy	12.4
CC(1/2)	0.992	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	RigakuReagents Morpheus H3: 10.0% w/v PEG4,000, 20% glycerol, 0.02M amino acid mix, 0.1M MES/imidazole pH6.5; CrneC.00629.a.FS11.PD00402 at 10.0mg/ml; Crystals were directly cryo-protected. Puck lrm5-1