2X42

Structure of beta-glucosidase 3B from Thermotoga neapolitana in complex with alpha-D-glucose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-24
Detector	MARRESEARCH SX-165
Spacegroup name	C 2 2 21
Unit cell lengths	74.550, 128.160, 175.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.275 - 2.099
R-factor	0.1737
Rwork	0.172
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x40
RMSD bond length	0.005
RMSD bond angle	0.883
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.200	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.070	0.560
Number of reflections	47706
<I/σ(I)>	15.4	2.2
Completeness [%]	96.5	78.3
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.4	293	3-5 MG/ML PROTEIN, 16-18 % (V/V) PEG 3350, 0.2 M NABR, 90 MM BIS-TRIS PROPANE PH 7.4, 20C