6JE2

Ligand complex structure of GH10 family xylanase XynAF1, soaking for 80 minutes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	44.312, 57.185, 64.705
Unit cell angles	74.04, 80.74, 68.78

Refinement procedure

Resolution	62.070 - 1.220
R-factor	0.1381
Rwork	0.137
R-free	0.15550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.027
RMSD bond angle	2.428
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.070	1.264
High resolution limit [Å]	1.220	1.220
Rmerge	0.086	0.394
Number of reflections	155347
<I/σ(I)>	15.69	2.75
Completeness [%]	91.9	91.06
Redundancy	3.6	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M MES pH6.5, 25%(w/v) PEG 6000