5NS8

Crystal structure of beta-glucosidase BglM-G1 mutant H75R from marine metagenome in complex with inhibitor 1-Deoxynojirimycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 43
Unit cell lengths	137.750, 137.750, 97.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.702 - 1.550
R-factor	0.1613
Rwork	0.161
R-free	0.17220
RMSD bond length	0.005
RMSD bond angle	0.782
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX (dev_2621)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.702	48.702	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.154	0.039	2.334
Rmeas	0.160	0.041	2.429
Number of reflections	263967	3063	19410
<I/σ(I)>	11.97	54.94	0.8
Completeness [%]	100.0	99.7	100
Redundancy	13.672	14.057	13.037
CC(1/2)	0.999	0.999	0.394

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	291	0.1M Na-HEPES, 2M AmmSO4, 2% PEG400