6NR1

The X-ray crystal structure of Streptococcus pneumoniae Fatty Acid Kinase (Fak) B2 protein loaded with Vaccenic acid (C18:1 delta11) to 2.1 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	2018-06-28
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	59.655, 103.409, 107.925
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.210 - 2.100
R-factor	0.1871
Rwork	0.184
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dj6
RMSD bond length	0.009
RMSD bond angle	0.915
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((dev_3354: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.670	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.101	0.616
Rmeas	0.113	0.693
Rpim	0.050	0.311
Number of reflections	39625	3194
<I/σ(I)>	9	2
Completeness [%]	99.7	99.7
Redundancy	4.8	4.8
CC(1/2)	0.998	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		290	18% w/v PEG3350, 4.8% v/v 2-Propanol, 0.1M CAPSO pH 9.0, 17% v/v PEG400 (LMB D12)