7KDN

Crystal structure of Acetyl-CoA Synthetase in Complex with Adenosine-5'-propylphosphate from Aspergillus fumigatus

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	2019-11-14
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	103.790, 104.210, 125.650
Unit cell angles	68.15, 66.55, 62.22

Refinement procedure

Resolution	47.920 - 2.800
R-factor	0.2161
Rwork	0.215
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ifi
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.870
High resolution limit [Å]	2.800	12.520	2.800
Rmerge	0.120	0.027	0.937
Rmeas	0.139	0.032	1.083
Number of reflections	100485	1027	7405
<I/σ(I)>	10.14	36.66	1.57
Completeness [%]	97.9	88.3	97.5
Redundancy	3.9		4
CC(1/2)	0.996	0.998	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	RigakuReagents Morpheus screen, g9:10% w/v PEG 20000, 20% v/v PEG MME 550, 0.02M carboxylic acids (sodium formate, ammonium acetate, trisodium citrate,sodium potassium L-tartrate, sodium oxamate, 0.1M bicine/Trizma base pH8.5; AsfuA.00629.a.FS11.PD00486 at 10 mg/ml, 1mM TCEP, 1mM BSI5663/Propyl-AMP; cryo: direct; tray 313288g9, puck ejj3-5