6RS9

X-ray crystal structure of LsAA9B (xylotetraose soak)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9760
Spacegroup name	P 21 21 21
Unit cell lengths	35.410, 72.790, 78.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.330 - 1.400
R-factor	0.13519
Rwork	0.133
R-free	0.17513
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eja
RMSD bond length	0.013
RMSD bond angle	1.811
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.440
High resolution limit [Å]	1.400	1.400
Rmeas	0.100	1.560
Number of reflections	40817	2961
<I/σ(I)>	13.57	1.36
Completeness [%]	100.0	100
Redundancy	7.17	7.27
CC(1/2)	0.999	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	0.1M HEPES/MOPS pH 7.5 24 %(w/v) PEGMME 500 12 %(w/v) PEG 20000 0.03 M CaCl2 0.03 M MgCl2 Crystal soaked with a 0.8 M Xylotetraose solution for 1 hour and 20 min.