8J3Y

Crystal structure of CBM6E E168Q in complex with oligosaccharides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	63.479, 97.802, 72.421
Unit cell angles	90.00, 108.40, 90.00

Refinement procedure

Resolution	21.150 - 1.280
R-factor	0.1503
Rwork	0.149
R-free	0.16810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.853
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.300
High resolution limit [Å]	1.280	3.470	1.280
Rmerge	0.068	0.024	0.759
Rmeas	0.073	0.026	0.828
Rpim	0.028	0.010	0.326
Total number of observations	1428606
Number of reflections	215191	10895	10721
<I/σ(I)>	6
Completeness [%]	100.0	99.6	100
Redundancy	6.6	6.7	6.4
CC(1/2)	0.997	0.999	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	0.2 M magnesium chloride, 0.1 M bis-tris, pH 6.5, 25% w/v polyethylene glycol 3,350