6GTA

Alpha-galactosidase mutant D378A from Thermotoga maritima in complex with intact cyclohexene-based carbasugar mimic of galactose with 3,5 difluorophenyl leaving group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2015-11-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.920
Spacegroup name	P 21 21 21
Unit cell lengths	60.890, 97.940, 98.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.500 - 2.200
R-factor	0.17417
Rwork	0.171
R-free	0.23659
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5m0x
RMSD bond length	0.007
RMSD bond angle	1.088
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.500	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.104	0.737
Rpim	0.065	0.518
Number of reflections	30612	2608
<I/σ(I)>	13.2	2
Completeness [%]	99.8	99.5
Redundancy	6.3	5.4
CC(1/2)	0.998	0.737

Crystallization Conditions

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