4QX0

Cry3A Toxin structure obtained by Serial Femtosecond Crystallography from in vivo grown crystals isolated from Bacillus thuringiensis and data processed with the cctbx.xfel software suite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	298
Detector technology	PIXEL
Collection date	2013-03-11
Detector	Cornell-SLAC Pixel Array Detector (CSPAD)
Wavelength(s)	1.454
Spacegroup name	C 2 2 21
Unit cell lengths	116.875, 134.811, 105.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.748 - 2.800
R-factor	0.1663
Rwork	0.165
R-free	0.19180
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	cctbx.xfel
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.748	2.880
High resolution limit [Å]	2.800	2.800
Rmerge	0.122	0.753
Number of reflections	19894
<I/σ(I)>	101.2	1.8
Completeness [%]	95.6	55.7
Redundancy	717.8	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	IN VIVO CRYSTALLIZATION		303	Cry3A crystallized within the bacterial cell, IN VIVO CRYSTALLIZATION, temperature 303K