9R4O

Crystal structure of inactive (D163N) variant CtGH76 from Chaetomium thermophilum in complex with alpha-1,6-mannobiose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-23
Detector	DECTRIS PILATUS4 X 2M
Wavelength(s)	0.999
Spacegroup name	P 31 2 1
Unit cell lengths	107.024, 107.024, 127.541
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.340 - 2.130
R-factor	0.2081
Rwork	0.207
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.494
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.340	2.206
High resolution limit [Å]	2.130	2.130
Rmerge	0.017	0.535
Rmeas	0.025	0.757
Number of reflections	47326	4615
<I/σ(I)>	16.84	1.37
Completeness [%]	99.1	98.25
Redundancy	2
CC(1/2)	1.000	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.0 M sodium/potassium tartrate 0.2 M lithium sulfate 0.1 M Tris pH 7.0