8BMY

Bacteroides thetaiotaomicron surface lipoprotein bound to cyanocobalamin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96858
Spacegroup name	P 1 21 1
Unit cell lengths	80.315, 59.078, 101.544
Unit cell angles	90.00, 103.86, 90.00

Refinement procedure

Resolution	55.072 - 1.720
Rwork	0.179
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dsm
RMSD bond length	0.007
RMSD bond angle	1.694
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.080	59.080	1.750
High resolution limit [Å]	1.720	9.420	1.720
Rmerge	0.108	0.062	0.736
Rmeas	0.147	0.083	0.999
Rpim	0.099	0.054	0.672
Number of reflections	97918	97918	4753
<I/σ(I)>	6
Completeness [%]	99.4
Redundancy	3.5	3.3	3.6
CC(1/2)	0.988	0.992	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Lithium sulphate, 0.1M Tris pH 8.5, 1.26 M ammonium sulphate