1R87

Crystal structure of the extracellular xylanase from Geobacillus stearothermophilus T-6 (XT6, monoclinic form): The complex of the WT enzyme with xylopentaose at 1.67A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2002-02-12
Detector	MARRESEARCH
Wavelength(s)	0.97969
Spacegroup name	C 1 2 1
Unit cell lengths	120.422, 61.221, 89.583
Unit cell angles	90.00, 119.50, 90.00

Refinement procedure

Resolution	25.000 - 1.670
R-factor	0.169
Rwork	0.169
R-free	0.18600
Structure solution method	AB INITIO PHASING
Starting model (for MR)	PDB code 1R85
RMSD bond length	0.025
RMSD bond angle	2.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.710
High resolution limit [Å]	1.670	1.670
Rmerge	0.067	0.318
Number of reflections	62132
<I/σ(I)>	12.3
Completeness [%]	97.2	90.4
Redundancy	4	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	13% PEG 4000, MES pH 6.5, 10mM ZnSO4. Crystals were soaked with 40mM xylopentaose for several seconds before data collection, VAPOR DIFFUSION, HANGING DROP, temperature 293K