6QE8

Crystal structure of Aspergillus niger GH11 endoxylanase XynA in complex with xylobiose epoxide activity based probe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976220
Spacegroup name	P 65 2 2
Unit cell lengths	67.508, 67.508, 165.752
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.770 - 1.790
R-factor	0.17901
Rwork	0.177
R-free	0.22259
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qz2
RMSD bond length	0.011
RMSD bond angle	1.658
Data reduction software	xia2
Data scaling software	xia2
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.770	1.830
High resolution limit [Å]	1.790	1.790
Rpim	0.033	0.743
Number of reflections	21974	1280
<I/σ(I)>	12.8	1.2
Completeness [%]	100.0	100
Redundancy	23.3	23.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MES pH 5.5, 0.1 M NaCl, 1.8 M (NH4)2SO4