9W4F

Crystal structure of beta-glucosidase CaBGL mutant E163Q in complex with glucose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97911
Spacegroup name	P 21 21 21
Unit cell lengths	139.030, 221.580, 236.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.900 - 2.260
R-factor	0.20371
Rwork	0.203
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.455
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.920	2.320
High resolution limit [Å]	2.260	2.260
Rmerge	0.071	0.607
Rmeas	0.077	0.660
Rpim	0.030	0.257
Total number of observations		163276
Number of reflections	339559	24959
<I/σ(I)>	17.7	3.7
Completeness [%]	100.0
Redundancy	6.8	6.5
CC(1/2)	0.998	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	0.1M Bis-Tris, pH 6.5, 2.0 M Ammonium sulfate