9NPA

Crystal structure of the inactive conformation of a glycoside hydrolase (CapGH2b) from the GH2 family in the space group I213 at 2.75 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	2020-10-07
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.369990
Spacegroup name	I 21 3
Unit cell lengths	191.500, 191.500, 191.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.880 - 2.750
R-factor	0.2008
Rwork	0.199
R-free	0.23320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.634
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]	47.880	47.880	2.920
High resolution limit [Å]	2.750	8.150	2.750
Rmerge	0.252	0.050	2.689
Rmeas	0.308	0.060	3.375
Number of reflections	30419	1153	4729
<I/σ(I)>	3.75
Completeness [%]	97.3
Redundancy	23.58
CC(1/2)	0.975	0.995	0.085

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, 0.01 M taurine