7B0K

Streptococcus pneumoniae LicB bound to choline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	298
Detector technology	PIXEL
Collection date	2018-02-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	128.900, 43.440, 126.820
Unit cell angles	90.00, 120.43, 90.00

Refinement procedure

Resolution	10.960 - 3.800
R-factor	0.311
Rwork	0.309
R-free	0.32670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	other
RMSD bond length	0.003
RMSD bond angle	0.564
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	12.995	15.790	3.950
High resolution limit [Å]	3.530	11.160	3.830
Rmerge	0.121	0.060	0.571
Rmeas	0.146	0.072	0.677
Total number of observations	18226
Number of reflections	5593	149	196
<I/σ(I)>	3.94	9.24	2.32
Completeness [%]	72.1	89.2	37.2
Redundancy	3.259	2.772	3.52
CC(1/2)	0.996	0.995	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	30 % PEG 400, 50 mM HEPES pH 6.4