6DKE

The X-ray crystal structure of Streptococcus pneumoniae Fatty Acid Kinase (Fak) B1 protein loaded with palmitic acid (C16:0) to 1.76 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	2018-03-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	46.825, 62.337, 50.430
Unit cell angles	90.00, 95.94, 90.00

Refinement procedure

Resolution	46.574 - 1.760
R-factor	0.1714
Rwork	0.170
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.751
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.340	1.790
High resolution limit [Å]	1.760	1.760
Rmerge	0.059	0.497
Rmeas	0.072	0.613
Rpim	0.042	0.355
Number of reflections	28063	1592
<I/σ(I)>	10.6	2
Completeness [%]	97.9	98.7
Redundancy	2.7	2.8
CC(1/2)	0.995	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M MES pH6.5, 30% (w/v) PEG4000