6ALW

The crystal structure of the Staphylococcus aureus Fatty acid Kinase (Fak) B1 protein loaded with 12-Methyl Myristic Acid (C15:0) to 1.63 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	2016-11-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	33.348, 54.529, 84.415
Unit cell angles	105.13, 90.00, 107.81

Refinement procedure

Resolution	40.591 - 1.630
R-factor	0.1571
Rwork	0.155
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uto
RMSD bond length	0.010
RMSD bond angle	0.952
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]	81.180	1.660
High resolution limit [Å]	1.630	1.630
Rmerge	0.184	0.906
Rmeas	0.212
Rpim	0.106	0.524
Number of reflections	66112	3294
<I/σ(I)>	8.6	2
Completeness [%]	97.2	95.2
Redundancy	4	4
CC(1/2)	0.985	0.662

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