6DJ6

The X-ray crystal structure of the Streptococcus pneumoniae Fatty Acid Kinase (Fak) B2 protein loaded with cis-oleic acid to 1.9 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 21 21 21
Unit cell lengths	59.720, 103.851, 108.174
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.150 - 1.900
R-factor	0.17333
Rwork	0.171
R-free	0.22655
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MODBASE sequence based generated 3D model
RMSD bond length	0.010
RMSD bond angle	1.361
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.920	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.109	0.683
Rmeas	0.129	0.896
Rpim	0.067	0.510
Number of reflections	52631	3366
<I/σ(I)>	9.4	1.9
Completeness [%]	98.3	99.6
Redundancy	3.7	3.7
CC(1/2)	0.993	0.479

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	0.1M HEPES pH 7.4, 10% v/v isopropanol, 20% w/v PEG4000