9GCJ

The crystal structure of beta-glucosidase from the thermophilic bacterium Caldicellulosiruptor saccharolyticus in complex with beta-D-glucose determined at 1.95 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS PILATUS 12M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	68.161, 98.307, 81.776
Unit cell angles	90.00, 97.63, 90.00

Refinement procedure

Resolution	62.615 - 1.950
Rwork	0.171
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.197
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BALBES
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.310	1.990
High resolution limit [Å]	1.950	1.950
Rmeas	0.137	1.655
Rpim	0.095	0.634
Number of reflections	77506	4600
<I/σ(I)>	8.3	1.8
Completeness [%]	99.6	99.9
Redundancy	6.7	6.7
CC(1/2)	0.974	0.653

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	292.15	Co-crystals: 0.2 M magnesium chloride hexahydrate, 0.1M Bis-Tris, pH 5.5, 25% (w/v) PEG 3350 in the presence of 0.6 mM lactose