4PMD

Crystal structure of CbXyn10B from Caldicellulosiruptor bescii and its mutant(E139A) in complex with hydrolyzed xylotetraose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	42.319, 80.817, 115.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.440 - 1.700
R-factor	0.1929
Rwork	0.192
R-free	0.21210
RMSD bond length	0.012
RMSD bond angle	1.579
Data reduction software	HKL-2000
Data scaling software	HKL
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.084	0.067	0.198
Total number of observations	634627
Number of reflections	43766
<I/σ(I)>	16.9
Completeness [%]	98.9	98.7	97.8
Redundancy	14.5	13.5	14.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	287	25% PEG 3350,0.1 M Tris-HCl pH8.5