9NPD

Crystal structure of the inactive conformation of a glycoside hydrolase (CapGH2b - E553Q Mutant) from the GH2 family in the space group P3121 at 3.05 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	P 31 2 1
Unit cell lengths	222.906, 222.906, 151.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.020 - 3.050
R-factor	0.2186
Rwork	0.217
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.705
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]	49.020	49.020	3.230
High resolution limit [Å]	3.050	9.010	3.050
Rmerge	0.241	0.052	2.713
Rmeas	0.297	0.063	3.356
Number of reflections	82584	2710	12530
<I/σ(I)>	3.24
Completeness [%]	99.9
Redundancy	19.72
CC(1/2)	0.982	0.993	0.212

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 malonate