7KNP

Crystal structure of Acetyl-CoA synthetase in complex with adenosine-5'-butylphosphate 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	2020-10-01
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	72.250, 184.660, 85.130
Unit cell angles	90.00, 93.84, 90.00

Refinement procedure

Resolution	40.260 - 2.250
R-factor	0.1764
Rwork	0.176
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ifi
RMSD bond length	0.007
RMSD bond angle	0.823
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19rc4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.090	0.057	0.547
Rmeas	0.105	0.067	0.634
Number of reflections	103490	1188	7597
<I/σ(I)>	10.14	22.33	2.6
Completeness [%]	98.4	97.6	97.9
Redundancy	3.863	3.609	3.909
CC(1/2)	0.995	0.993	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	287	Optimization screen around RigakuReagents Wizard screen 1/2, condition e8: 100mM potassium / sodium phosphate dibasic pH 5.8, 200mM NaCl, 12.73% (w/V) PEG 8000: CrneC.00629.a.FS11.PD00460 at 10mg/ml + 1mM TCEP + 1mM butyl-AMP: tray 317934 a7: cryo: 20% EG + compounds: puck: ffb2-5