5LA2

The mechanism by which arabinoxylanases can recognise highly decorated xylans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	76.273, 123.176, 125.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.430 - 1.650
R-factor	0.14901
Rwork	0.146
R-free	0.19855
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5AK1
RMSD bond length	0.012
RMSD bond angle	1.533
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.430	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.057	0.749
Number of reflections	140288
<I/σ(I)>	11.2	1.6
Completeness [%]	99.8	99.4
Redundancy	3.3	3.4
CC(1/2)	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	100 mM Tris-Bicine buffer pH 8.5, 12.5% (w/v) polyethylene glycol average Mw 1,000 Da, 12.5% (w/v) polyethylene glycol average Mw 3,350 Da and 12.5% (RS)-2-methyl-2,4-pentanediol (racemic).