9NP9

Crystal structure of the inactive conformation of a glycoside hydrolase (CapGH2b - E553Q Mutant) from the GH2 family in the space group I213 at 2.6 A

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	2020-10-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.369990
Spacegroup name	I 21 3
Unit cell lengths	190.913, 190.913, 190.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.730 - 2.600
R-factor	0.1993
Rwork	0.198
R-free	0.23460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.508
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.730	47.730	2.760
High resolution limit [Å]	2.600	7.710	2.600
Rmerge	0.281	0.066	2.767
Rmeas	0.318	0.074	3.118
Number of reflections	35630	1428	5608
<I/σ(I)>	4.74
Completeness [%]	99.5
Redundancy	40.9
CC(1/2)	0.977	0.995	0.090

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1 M ammonium phosphate dibasic, 0.1 M sodium acetate, pH 4.5, 0.1 M praseodyminium