9LPV

Neutron structure of GH1 beta-glucosidase Td2F2 2F-Glc complex at room temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	293
Detector technology	PIXEL
Collection date	2023-02-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	69.540, 71.230, 97.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.070 - 1.700
R-factor	0.1555
Rwork	0.155
R-free	0.16980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.054

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.290	1.760	1.340
High resolution limit [Å]	1.320	1.700	1.320
Rmerge	0.078	0.760	0.843
Rpim	0.032	0.343	0.351
Number of reflections	110952	5139	5330
<I/σ(I)>	13.5	2	2.1
Completeness [%]	97.7	97	95.6
Redundancy	6.6	5.5	6.6
CC(1/2)	0.998	0.556	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.9	293	Protein solution: protein reacted 2-deoxy-2-fluoro glucoside 30mg/mL, 5mM Tris pD 8.9 Reservoir solution : 0.1M CHES pD 9.5, 0.890M K/Na tartrate, 5% (w/v) 1-butylpyridinium chloride, 0.2M Li2SO4, in heavy water
1	VAPOR DIFFUSION, SITTING DROP	8.9	293	Protein solution: protein reacted 2-deoxy-2-fluoro glucoside 30mg/mL, 5mM Tris pD 8.9 Reservoir solution : 0.1M CHES pD 9.5, 0.890M K/Na tartrate, 5% (w/v) 1-butylpyridinium chloride, 0.2M Li2SO4, in heavy water