9NPN

Crystal structure of the inactive conformation of a glycoside hydrolase (CapGH2b - E465A Mutant) from the GH2 family in the space group P1 at 3.1 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 1
Unit cell lengths	123.278, 123.715, 133.041
Unit cell angles	89.13, 117.56, 103.51

Refinement procedure

Resolution	49.150 - 3.100
R-factor	0.2466
Rwork	0.245
R-free	0.27630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.663
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]	49.150	49.150	3.290
High resolution limit [Å]	3.100	9.160	3.100
Rmerge	0.126	0.035	0.678
Rmeas	0.178	0.049	0.958
Number of reflections	119969	1226	6682
<I/σ(I)>	3.45
Completeness [%]	97.9
Redundancy	3.6
CC(1/2)	0.982	0.997	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.75 M ammonium phosphate dibasic, 0.1 M imidazole, pH 8, 0.2 M sodium chloride