7SG3

The X-ray crystal structure of the Staphylococcus aureus Fatty Acid Kinase B1 mutant A121I-A158L to 2.35 Angstrom resolution (Open form chain A, Palmitate bound)

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	33.216, 53.553, 85.879
Unit cell angles	104.16, 90.46, 107.04

Refinement procedure

Resolution	41.480 - 2.350
R-factor	0.2137
Rwork	0.212
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mh9
RMSD bond length	0.003
RMSD bond angle	0.496
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]	49.460	2.430
High resolution limit [Å]	2.350	2.350
Rpim	0.042	0.298
Number of reflections	20941	1997
<I/σ(I)>	6.9	1.9
Completeness [%]	92.0	90.7
Redundancy	3.6
CC(1/2)	0.997	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	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, Seeded from WT crystals