9ORO

Crystal structure of GH158(Pro) soaked with laminaritetraose at 1.31 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]	100
Detector technology	PIXEL
Collection date	2020-10-07
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.369
Spacegroup name	P 21 21 21
Unit cell lengths	47.941, 70.559, 115.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.700 - 1.320
R-factor	0.1359
Rwork	0.135
R-free	0.16100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.308
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]	48.060	48.060	1.390
High resolution limit [Å]	1.310	3.920	1.310
Rmerge	0.081	0.060	0.360
Rmeas	0.104	0.076	0.498
Number of reflections	92434	2334	6578
<I/σ(I)>	6.19
Completeness [%]	67.4
Redundancy	11.3
CC(1/2)	0.988	0.985	0.772

Crystallization Conditions

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