6R3U

Endo-levanase BT1760 mutant E221A from Bacteroides thetaiotaomicron complexed with levantetraose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	78.114, 112.334, 174.135
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.210 - 1.900
Rwork	0.161
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r3r
RMSD bond length	0.012
RMSD bond angle	1.033
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX (1.15rc3_3435)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.210	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.084	1.129
Rmeas	0.090	1.208
Rpim	0.032	0.424
Number of reflections	60697	5956
<I/σ(I)>	15.6	1.9
Completeness [%]	99.8	99.2
Redundancy	7.8	7.9
CC(1/2)	0.999	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	282	16 mg/ml protein; 12-14% (w/v) PEG 6000, 0.5 mM ZnCl2, 0.1 M MES-NaOH, pH 6.5; 2:1 ratio