8U2R

Crystal Structure of Acetyl-coenzyme A synthetase from Leishmania infantum (Ethyl 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	58.926, 74.154, 151.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.840 - 1.550
R-factor	0.1522
Rwork	0.151
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.942
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]	46.450	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.084	1.642
Rmeas	0.087	1.706
Rpim	0.024	0.460
Total number of observations	1288859	64236
Number of reflections	96781	4728
<I/σ(I)>	16	1.8
Completeness [%]	100.0
Redundancy	13.3	13.6
CC(1/2)	0.999	0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	JCSG+ B4: 10% (w/v) PEG 8000, 8% (v/v) Ethylene glycol, 100 mM Hepes pH 7.5. LeinA.00629.b.B1.PW39174 at 20 mg/mL. Plate 13157 well B4 drop 3. Puck: PSL-1311, Cryo: 20% PEG 200 + 80% crystallant. 2mM ethyl AMP added prior to crystallization.