6Q7J

GH3 exo-beta-xylosidase (XlnD) in complex with xylobiose aziridine activity based probe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97951
Spacegroup name	P 21 21 21
Unit cell lengths	70.398, 91.579, 245.059
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.260 - 2.140
R-factor	0.19923
Rwork	0.196
R-free	0.26799
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.633
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.260	2.180
High resolution limit [Å]	2.140	2.140
Rmerge	0.262
Rpim	0.097
Number of reflections	88380
<I/σ(I)>	4.4	0.9
Completeness [%]	100.0
Redundancy	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Halogens NaF; NaBr; NaI; imidazole/MES pH 6.5, PEG550/PEG20K.