3KL5

Structure Analysis of a Xylanase From Glycosyl Hydrolase Family Thirty: Carbohydrate Ligand Complexes Reveal this Family of Enzymes Unique Mechanism of Substrate Specificity and Recognition

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	105
Detector technology	CCD
Collection date	2009-02-01
Detector	RAYONIX MX-325
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	137.723, 194.008, 65.707
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.590
R-factor	0.243
Rwork	0.241
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kl0
RMSD bond length	0.011
RMSD bond angle	1.246
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.680
High resolution limit [Å]	2.590	5.580	2.590
Rmerge	0.086	0.035	0.892
Number of reflections	54718
<I/σ(I)>	10.6
Completeness [%]	97.9	99.8	85.4
Redundancy	6.6	6.9	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294.6	200 mM sodium tartrate, 200 mM sodium malonate, pH 7.0, 19% PEG3350 Crystal was soaked in mother liquor with cryoprotectent and aldotetrauronic acid, VAPOR DIFFUSION, SITTING DROP, temperature 294.6K