6R4K

Structure of beta-glucosidase A from Paenibacillus polymyxa complexed with a monovalent inhibitor

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	2018-07-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979260
Spacegroup name	P 4 21 2
Unit cell lengths	146.725, 146.725, 140.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.646 - 2.130
R-factor	0.2175
Rwork	0.216
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e4i
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	Aimless (7.0.057)
Phasing software	MOLREP (7.0.066)
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.910	2.170
High resolution limit [Å]	2.130	2.130
Rmerge	0.104	0.701
Rmeas	0.113	0.765
Rpim	0.043	0.299
Number of reflections	85545	4461
<I/σ(I)>	11.6	2.2
Completeness [%]	99.9	99.6
Redundancy	6.7	6.2
CC(1/2)	0.991	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	18% (v/v) PEG 3350, 0.2M sodium nitrate, 3% 2-Methyl-2,4-pentanediol (MPD), 0.1 M Bis-Tris propane, pH 7.5, and 5% n-Dodecyl beta-D-maltoside. Cryoprotectant mother liquor supplemented with 25% glycerol.