8U2S

Crystal Structure of Acetyl-coenzyme A synthetase from Leishmania infantum (Ethyl AMP bound, P21 form)

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 1 21 1
Unit cell lengths	91.206, 61.815, 134.810
Unit cell angles	90.00, 92.98, 90.00

Refinement procedure

Resolution	91.080 - 2.520
R-factor	0.188
Rwork	0.186
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.505
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]	134.630	2.590
High resolution limit [Å]	2.520	2.520
Rmerge	0.137	1.180
Rmeas	0.152	1.299
Rpim	0.064	0.537
Total number of observations	272635	21312
Number of reflections	51168	3778
<I/σ(I)>	9.3	1.6
Completeness [%]	99.9
Redundancy	5.3	5.6
CC(1/2)	0.997	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	JCSG+ B5: 40% (v/v) MPD, 0.1M Na cacodylate pH 6.5, 5% (w/v) PEG 8000. LeinA.00629.b.B1.PW39174 at 20 mg/mL. Plate 13157 well B5 drop 3. Puck: PSL-0109, Cryo: direct. 2mM ethyl AMP added prior to crystallization.