4XUP

Structure of the N-terminal CBM22-1-CBM22-2 tandem domain from Paenibacillus barcinonensis Xyn10C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979235
Spacegroup name	P 1 21 1
Unit cell lengths	84.170, 110.359, 118.522
Unit cell angles	90.00, 90.63, 90.00

Refinement procedure

Resolution	118.520 - 2.430
R-factor	0.22879
Rwork	0.227
R-free	0.26495
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1DYO and 2w5f
RMSD bond length	0.013
RMSD bond angle	1.535
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	118.520	2.480
High resolution limit [Å]	2.430	2.430
Rmerge	0.130	0.800
Total number of observations	510618
Number of reflections	81116
<I/σ(I)>	8.6	2.2
Completeness [%]	99.4	99.3
Redundancy	6.3	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	23% PEG 3350, 0.2 M Calcium chloride, 0.1 M Bis Tris propane pH 5.5 Additive: 2% 1,6-Hexanediol Ratio (protein/precipitant/additive): 0.5/2/0.3 with streak seeding starting from spherulites.