7KNO

Crystal structure of Acetyl-CoA synthetase in complex with adenosine-5'-ethylphosphate from Cryptococcus neoformans var. grubii serotype A (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	72.690, 184.700, 84.840
Unit cell angles	90.00, 93.87, 90.00

Refinement procedure

Resolution	46.940 - 1.800
R-factor	0.164
Rwork	0.164
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ifi
RMSD bond length	0.008
RMSD bond angle	0.914
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19rc4 4035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.052	0.030	0.515
Rmeas	0.060	0.036	0.605
Number of reflections	205272	2329	15138
<I/σ(I)>	15.12	40.58	2.31
Completeness [%]	99.8	98.1	99.9
Redundancy	3.78	3.565	3.627
CC(1/2)	0.999	0.998	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	287	Optimization screen around RigakuReagents Wizard screen 1/2, condition e8: 100mM potassium / sodium phosphate dibasic pH 6.2, 200mM NaCl 13.18% (w/V) PEG 8000: CrneC.00629.a.FS11.PD00460 at 10mg/ml + ethyl-AMP + AcCoA: tray 317932 c7: cryo: 20% EG + compounds: puck: fgi6-9