6QWI

Structure of beta-glucosidase A from Paenibacillus polymyxa complexed with multivalent inhibitors.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979260
Spacegroup name	P 4 21 2
Unit cell lengths	146.096, 146.096, 140.345
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.520 - 2.850
R-factor	0.18315
Rwork	0.181
R-free	0.23128
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e4i
RMSD bond length	0.006
RMSD bond angle	1.381
Data reduction software	XDS
Data scaling software	Aimless (7.0.057)
Phasing software	MOLREP (7.0.057)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.700	3.000
High resolution limit [Å]	2.850	2.850
Rmerge	0.141	0.689
Rmeas	0.151	0.737
Rpim	0.052	0.252
Number of reflections	27295	4060
<I/σ(I)>	10.3	2.8
Completeness [%]	76.4	79.1
Redundancy	7.8	7.7
CC(1/2)	0.985	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	13% (v/v) PEG 3350, 0.2M sodium nitrate, 3% 2-Methyl-2,4-pentanediol (MPD) and 0.1 M BisTris propane, pH 7.5 and 0.56 mM 6-Cyclohexylhexyl beta-D-maltoside. Cryoprotectant mother liquor supplemented with 25% glycerol.