8AH3

DG04279 glycoside hydrolase family 172

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	H 3 2
Unit cell lengths	89.150, 89.150, 289.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	68.112 - 1.400
Rwork	0.162
R-free	0.18390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kq7
RMSD bond length	0.011
RMSD bond angle	1.703
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.112	68.110	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.078
Rmeas	0.086
Rpim	0.036
Number of reflections	87401	87401	4237
<I/σ(I)>	12.7
Completeness [%]	99.9
Redundancy	10.2	9.3	6.6
CC(1/2)	0.999	0.999	0.412

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	100 mM MOPS/HEPES pH 7.5, 20 mM 1,6-Hexanediol; 20 mM 1-Butanol 20 mM 1,2-Propanediol; 20 mM 2-Propanol; 20 mM 1,4-Butanediol; 20 mM 1,3-Propanedioalcohol, 20 % Etylene Glycol and 10 % PEG 8000