7SCL

The X-ray crystal structure of Staphylococcus aureus Fatty Acid Kinase B1 (FakB1) mutant R173A in complex with Palmitate to 1.60 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	33.189, 53.900, 84.414
Unit cell angles	104.33, 90.66, 107.49

Refinement procedure

Resolution	40.720 - 1.600
R-factor	0.1634
Rwork	0.162
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uto
RMSD bond length	0.008
RMSD bond angle	1.022
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (dev_4302)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.600	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.056	0.596
Rpim	0.033	0.351
Number of reflections	63745	2951
<I/σ(I)>	7	2
Completeness [%]	89.7	83.5
Redundancy	3.8
CC(1/2)	0.998	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	pH 6.5 0.1M MES/IMIDAZOLE, 12.5% PEG1000, 12.5% PEG3350, 12.5% MPD, 0.03M NaNO3, 0.03M Na2HPO4, 0.03M (NH4)2SO4