6GWF

Alpha-galactosidase mutant D387A from Thermotoga maritima in complex with intact cyclohexene-based carbasugar mimic of galactose with 2,4-dinitro leaving group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-06-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	67.389, 95.789, 97.453
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.490 - 1.720
R-factor	0.16643
Rwork	0.165
R-free	0.20256
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m0x
RMSD bond length	0.010
RMSD bond angle	1.305
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]	67.320	1.760
High resolution limit [Å]	1.720	1.720
Rmerge	0.145	2.147
Rpim	0.106	2.615
Number of reflections	67554	4914
<I/σ(I)>	9.5	2.5
Completeness [%]	99.8	99.5
Redundancy	5	4.9
CC(1/2)	0.997	0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M MgSO4, 20% (w/v) poly(ethylene glycol) (PEG) 3350