6T8L

Crystal structure of Bacteroides thetaiotamicron EndoBT-3987 with Man9GlcNAc product in P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97624
Spacegroup name	P 21 21 21
Unit cell lengths	49.377, 76.310, 116.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.178 - 1.700
R-factor	0.1606
Rwork	0.159
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3poh
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.178	29.178
High resolution limit [Å]	1.700	1.700
Rmerge	0.080	0.482
Number of reflections	49300	4854
<I/σ(I)>	16.46
Completeness [%]	100.0
Redundancy	6.6
CC(1/2)	0.999	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.02 M sodium/potassium phosphate, 100 mM Bis-Tris propane pH 8.5, and 20% (w/v) PEG 3350