5E9O

Spirochaeta thermophila X module - CBM64 - mutant G504A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.80
Spacegroup name	I 2 3
Unit cell lengths	144.929, 144.929, 144.929
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.180 - 2.100
R-factor	0.1807
Rwork	0.179
R-free	0.21880
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.595
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000		2.200
High resolution limit [Å]	2.100	10.000	2.100
Rmerge	0.087	0.035	0.582
Rmeas	0.092	0.037	0.629
Total number of observations	612788
Number of reflections	57408	533	7504
<I/σ(I)>	21.7	65.2	3.23
Completeness [%]	100.0	97.4	100
Redundancy	10.7		7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	1.6 M Sodium malonate