8U2U

Crystal Structure of Acetyl-coenzyme A synthetase from Leishmania infantum (CoA, AMP and potassium bound)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-28
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	58.752, 69.465, 149.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.470 - 1.970
R-factor	0.1656
Rwork	0.163
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.008
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.690	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.112	1.614
Rmeas	0.117	1.684
Rpim	0.032	0.475
Number of reflections	44111	3226
<I/σ(I)>	13.5	1.6
Completeness [%]	99.9	99.6
Redundancy	13.2	12.4
CC(1/2)	0.999	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	JCSG+ G10: 30% PEG 2000MME, 150 mM KBr. LeinA.00629.b.B1.PW39174 at 20 mg/mL. Plate 13159 well G10 drop 2. Puck: PSL-0106, Cryo: Direct. 2mM CoA and AMP added prior to crystallization. Potassium binding near the AMP was confirmed with another data set obtained from crystals with 100mM KSCN in the crystallant (JCSG+ G9).