7UQ1

The X-ray crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with AMP and a single Mg ion at the dinuclear binding site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	41.843, 54.289, 81.824
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.250 - 1.720
R-factor	0.1762
Rwork	0.174
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7snb
RMSD bond length	0.003
RMSD bond angle	0.667
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.250	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.131	0.600
Rpim	0.061	0.304
Number of reflections	20367	1077
<I/σ(I)>	6.1
Completeness [%]	99.7	99.9
Redundancy	5.4	4.5
CC(1/2)	0.991	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M MgCl2, 0.1M Tris HCl pH8.5, 30%PEG4000, (JCSG Core IV #21)