5WOO

The crystal structure of the Staphylococcus aureus Fatty acid Kinase (Fak) B1 protein loaded with Myristic acid (C14:0) to 1.78 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	CCD
Collection date	2016-10-28
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	33.393, 54.453, 84.907
Unit cell angles	104.89, 90.20, 107.76

Refinement procedure

Resolution	36.900 - 1.780
R-factor	0.1531
Rwork	0.151
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uto
RMSD bond length	0.006
RMSD bond angle	0.801
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.730	1.820
High resolution limit [Å]	1.780	1.780
Rmerge	0.076	0.576
Rmeas	0.100	0.783
Rpim	0.051	0.395
Number of reflections	50586	2913
<I/σ(I)>	9.8	2
Completeness [%]	96.2	95.9
Redundancy	3.8	3.9
CC(1/2)	0.996	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	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