5OQ2

Se-SAD structure of the functional region of Cwp19 from Clostridium difficile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	55.280, 60.410, 105.050
Unit cell angles	90.00, 94.21, 90.00

Refinement procedure

Resolution	55.130 - 2.300
R-factor	0.19583
Rwork	0.193
R-free	0.25411
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.311
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.130	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.255	0.591
Rmeas	0.260	0.603
Rpim	0.050	0.116
Number of reflections	30986	3026
<I/σ(I)>	28.2	9.9
Completeness [%]	100.0	100
Redundancy	52.7	53.6
CC(1/2)	0.999	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	90% (50 mM monobasic potassium phosphate, 14% PEG 8000) 10% (20 mM xylitol, 20 mM myo-inositol, 20 mM D-fructose, 20 mM L-rhammnose monohydrate, 20 mM D-sorbitol, 100 mM BES/TEA pH 7.5, 40% pentane-1,5,-diol)