8U2T

Crystal Structure of Acetyl-coenzyme A synthetase from Leishmania infantum (CoA and AMP 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	2023-06-08
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	59.068, 69.923, 150.718
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.120 - 1.650
R-factor	0.1558
Rwork	0.154
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.997
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_4933: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.490	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.110	1.731
Rmeas	0.115	1.797
Rpim	0.031	0.478
Total number of observations	1022350	53113
Number of reflections	75992	3828
<I/σ(I)>	14.5	1.9
Completeness [%]	100.0
Redundancy	13.5	13.9
CC(1/2)	0.999	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	JCSG+ E4: 1.26M ammonium sulfate, 0.2M lithium sulfate, 100mM Tris pH 8.5. LeinA.00629.b.B1.PW39174 at 20 mg/mL. Plate 13157 well E4 drop 2. Puck: PSL-1315, Cryo: 2.5M Lithium Sulfate. 2mM CoA and AMP added prior to crystallization.