9NPL

Crystal structure of the inactive conformation of a glycoside hydrolase (CapGH2b - E553Q Mutant) from the GH2 family in the space group P1 at 2.25 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	122.978, 124.405, 133.484
Unit cell angles	89.21, 117.47, 103.29

Refinement procedure

Resolution	47.410 - 2.250
R-factor	0.2318
Rwork	0.230
R-free	0.25970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.538
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]	48.390	48.390	2.390
High resolution limit [Å]	2.250	6.690	2.250
Rmerge	0.091	0.032	1.170
Rmeas	0.108	0.045	1.017
Number of reflections	312213	3346	18702
<I/σ(I)>	4.71
Completeness [%]	95.2
Redundancy	3.51
CC(1/2)	0.994	0.995	0.233

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