5OFL

Crystal structure of CbXyn10C variant E140Q/E248Q complexed with cellohexaose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96600
Spacegroup name	I 4 2 2
Unit cell lengths	185.830, 185.830, 56.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	131.402 - 1.871
R-factor	0.1534
Rwork	0.152
R-free	0.18150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ofj
RMSD bond length	0.010
RMSD bond angle	1.152
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	131.402	1.903
High resolution limit [Å]	1.871	1.871
Rmeas	0.117
Number of reflections	40841	2006
<I/σ(I)>	11.5	2.1
Completeness [%]	99.9	99
Redundancy	7.1
CC(1/2)	0.998	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	4% PEG20000, 0.2 M ammonium sulphate, 0.1 M sodium cacodalate at pH 4.5