4QX2

Cry3A Toxin structure obtained by injecting Bacillus thuringiensis cells in an XFEL beam, collecting data by serial femtosecond crystallographic methods and processing data 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)	1.457
Spacegroup name	C 2 2 21
Unit cell lengths	117.050, 134.760, 104.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.420 - 2.900
R-factor	0.1699
Rwork	0.168
R-free	0.20130
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1dlc
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	cctbx.xfel
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.420	2.990
High resolution limit [Å]	2.900	2.900
Rmerge	0.216	0.906
Number of reflections	18583
<I/σ(I)>	59.2	2.3
Completeness [%]	92.3	39.2
Redundancy	252.5	1.3

Crystallization Conditions

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