3CUI

Cellulomonas fimi Xylanase/Cellulase Cex (Cf Xyn10A) in complex with sulfur substituted beta-1,4 xylotetraose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-10-17
Detector	ADSC QUANTUM 4
Wavelength(s)	0.976
Spacegroup name	P 41 21 2
Unit cell lengths	85.700, 85.700, 78.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.870 - 1.500
R-factor	0.135
Rwork	0.133
R-free	0.16700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2exo
RMSD bond length	0.011
RMSD bond angle	1.293
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.129	0.093	0.838
Number of reflections	58006
<I/σ(I)>	15.2
Completeness [%]	99.7	96.4	100
Redundancy	12.6	9.7	10.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	PEG4000, sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K