7D6Q

Crystal structure of the Stx2a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2018-02-04
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	P 61
Unit cell lengths	146.695, 146.695, 60.875
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.020 - 1.800
R-factor	0.1641
Rwork	0.163
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r4p
RMSD bond length	0.006
RMSD bond angle	0.771
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.020	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.104	0.499
Number of reflections	69387	10290
<I/σ(I)>	25.09	6.62
Completeness [%]	100.0
Redundancy	21.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	4 M sodium formate, 100 mM MES pH 6.5, 50 mM 3-(1-Pyridinio)-1-propanesulfonate (PPS)