9LPI

Neutron structure of GH1 beta-glucosidase Td2F2 glucose 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	2022-05-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	69.650, 71.090, 97.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.740 - 1.700
R-factor	0.1495
Rwork	0.148
R-free	0.16950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.210

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.300	1.760	1.220
High resolution limit [Å]	1.200	1.700	1.200
Rmerge	0.072	0.828	0.885
Rpim	0.030	0.378	0.355
Number of reflections	144269	5058	6851
<I/σ(I)>	14.2	2.2	2.2
Completeness [%]	95.7	95.7	92.7
Redundancy	6.7	5.3	7
CC(1/2)	0.998	0.428	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	Protein solution: protein 20mg/mL, 5mM Tris pD 8.9 Reservoir solution: 0.1M CHES pD 9.5, 0.940M K/Na tartrate, 5% (w/v) 1-butylpyridinium chloride, 0.2M Li2SO4, 0.2M glucose in heavy water
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	Protein solution: protein 20mg/mL, 5mM Tris pD 8.9 Reservoir solution: 0.1M CHES pD 9.5, 0.940M K/Na tartrate, 5% (w/v) 1-butylpyridinium chloride, 0.2M Li2SO4, 0.2M glucose in heavy water