6CNG

The X-ray crystal structure of the Streptococcus pneumoniae Fatty Acid Kinase (Fak) B3 protein loaded with linoleic acid to 1.47 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	2017-10-15
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	52.775, 103.414, 67.469
Unit cell angles	90.00, 112.99, 90.00

Refinement procedure

Resolution	43.972 - 1.470
R-factor	0.1521
Rwork	0.137
R-free	0.16470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fdj (modified with MODBASE server)
RMSD bond length	0.014
RMSD bond angle	1.134
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.110	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.036	0.544
Rmeas	0.044	0.669
Rpim	0.025	0.386
Number of reflections	108472	5188
<I/σ(I)>	15
Completeness [%]	96.2	94.1
Redundancy	3	2.9
CC(1/2)	0.999	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	0.1M Na acetate pH 4.6, 8% PEG 4000. Cryofreezing solution soak in motherliquor with 25% glycerol