7NWF

Crystal structure of Bacteroides thetaiotamicron EndoBT-3987 in complex with hybrid-type glycan (GalGlcNAcMan5GlcNAc) product

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	2019-04-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	49.299, 74.024, 125.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.888 - 2.000
R-factor	0.1847
Rwork	0.183
R-free	0.21210
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]	45.900	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.100	0.630
Rmeas	0.110	0.680
Number of reflections	195095	15200
<I/σ(I)>	12.58	2.57
Completeness [%]	95.1	76
Redundancy	6.4	6.4
CC(1/2)	0.990	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Sodium bromide, 0.1 M Bis-Tris propane 7.5, 20 % PEG 3350