6GWG

Alpha-galactosidase from Thermotoga maritima in complex with cyclohexene-based carbasugar mimic of galactose covalently linked to the nucleophile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-01-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	66.730, 95.870, 97.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.360 - 1.770
R-factor	0.16969
Rwork	0.167
R-free	0.21495
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m0x
RMSD bond length	0.009
RMSD bond angle	1.207
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.360	1.820
High resolution limit [Å]	1.770	1.770
Rmerge	0.118	1.438
Rpim	0.074	0.903
Number of reflections	61617	4481
<I/σ(I)>	9	1.1
Completeness [%]	99.9	56.4
Redundancy	6.6	6.7
CC(1/2)	0.997	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M magnesium sulfate, 20% (w/v) PEG 3350