9J45

Crystal structure of cellobiose and glucose bound glucose toleranant beta-glucosidase mutant (UnBGl1_H261W)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2021-08-28
Detector	RAYONIX MX225HE
Wavelength(s)	0.97777
Spacegroup name	P 21 21 21
Unit cell lengths	50.530, 65.368, 136.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.580 - 1.700
R-factor	0.14363
Rwork	0.142
R-free	0.18006
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.652
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.580	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.147	0.703
Number of reflections	50499	184247
<I/σ(I)>	12.2	2.3
Completeness [%]	100.0	99.8
Redundancy	7.4	7.3
CC(1/2)	0.993	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	295	0.056M Sodium phosphate monobasic monohydrate, 1.344M Potassium phosphate dibasic, pH 8.2