1H4H

Oligosaccharide-binding to family 11 xylanases: both covalent intermediate and mutant-product complexes display 2,5B conformations at the active-centre

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	120
Spacegroup name	P 1 21 1
Unit cell lengths	74.344, 78.895, 76.273
Unit cell angles	90.00, 91.93, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.18 *
Rwork	0.184
R-free	0.24000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qh6
RMSD bond length	0.018 *
RMSD bond angle	0.043 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.051	0.157
Number of reflections	53623
<I/σ(I)>	21.5	5
Completeness [%]	77.7 *	23.9
Redundancy	4.6	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	289 *	DROP: 1UL PROTEIN (27 MG ML-1) PLUS 1UL RESERVOIR RESERVOIR: 100 MM MES PH 6.5, 0.8M K2HPO4.3H20/NAH2PO4, 10% MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		0.8 (M)
2	1	reservoir	MPD	10 (%(v/v))
3	1	reservoir	MES	100 (mM)	pH6.5
4	1	drop	protein	27 (mg/ml)	in H2O