6S00

Crystal structure of an inverting family GH156 exosialidase from uncultured bacterium pG7 in complex with N-acetylneuraminic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.7001
Spacegroup name	P 1 21 1
Unit cell lengths	64.262, 79.017, 112.935
Unit cell angles	90.00, 94.83, 90.00

Refinement procedure

Resolution	49.800 - 2.000
R-factor	0.2116
Rwork	0.209
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rzd
RMSD bond length	0.013
RMSD bond angle	1.829
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.750	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.293	1.927
Rmeas	0.302	1.983
Rpim	0.071	0.466
Total number of observations	1371172
Number of reflections	76209	4445
<I/σ(I)>	10.3
Completeness [%]	100.0	100
Redundancy	18	17.7
CC(1/2)	0.993	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.8 M sodium formate, 12% PEG 4000, 0.1 M sodium acetate