6B9I

The crystal structure of the Staphylococcus aureus Fatty acid Kinase (Fak) B1 protein loaded with 14-Methylhexadecanoic Acid (Anteiso C17:0) to 1.93 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	32.991, 54.170, 83.901
Unit cell angles	104.71, 90.00, 107.73

Refinement procedure

Resolution	38.073 - 1.930
R-factor	0.1683
Rwork	0.166
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uto
RMSD bond length	0.003
RMSD bond angle	0.550
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((dev_2906: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.870	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.135	0.629
Rmeas	0.157	0.866
Rpim	0.080	0.592
Number of reflections	39271	2578
<I/σ(I)>	10.1	1.9
Completeness [%]	97.9	96.4
Redundancy	3.8	2
CC(1/2)	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	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)2 SO4