9P2K

Crystal structure of GH158(Pro) soaked with mixed linkage (G4G3G4G) oligosaccharide at 1.30 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	298
Detector technology	PIXEL
Collection date	2021-08-21
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97718
Spacegroup name	P 21 21 21
Unit cell lengths	48.503, 71.115, 117.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.340 - 1.300
R-factor	0.1411
Rwork	0.140
R-free	0.16740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.395
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.340	45.340	1.380
High resolution limit [Å]	1.300	3.890	1.300
Rmerge	0.058	0.032	0.905
Rmeas	0.073	0.038	1.186
Number of reflections	98760	2310	11305
<I/σ(I)>	6.25
Completeness [%]	98.0
Redundancy	13.15
CC(1/2)	0.998	0.997	0.335

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	20% PEG400, 18% PEG8000, 0.1M TRIS pH 8.5, 0.1M MgCl2