7L4G

Crystal Structure of Acetyl-CoA synthetase in complex with acetyl adenylate from Cryptococcus neoformans H99

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	2020-09-24
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	72.390, 185.750, 84.880
Unit cell angles	90.00, 93.98, 90.00

Refinement procedure

Resolution	39.060 - 2.200
R-factor	0.156
Rwork	0.155
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ifi
RMSD bond length	0.007
RMSD bond angle	0.844
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19RC4-4035)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.625
Number of reflections	110867
<I/σ(I)>	12.1	2.25
Completeness [%]	98.1	97.3
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	287	Optimization based on RigakuReagents Wizard 1/2 e8: 0.1M Potassium phosphate monobasic and sodium phosphate dibasic, pH6.2, 0.2M NaCl, 10% w/v PEG 8,000; CrneC.00629.a.FS11.PD00460 at 10 mg/mL + 1mM TCEP (added first) + 1mM ATP + 0.25mM MgCl2; Cryo: 20% ethylene glycol; tray 318042e1, puck fgi6-3.