7D6R

Crystal structure of the Stx2a complexed with MMA betaAla peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2015-12-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 61
Unit cell lengths	146.489, 146.489, 60.162
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	73.240 - 1.600
R-factor	0.1756
Rwork	0.174
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r4p
RMSD bond length	0.006
RMSD bond angle	0.770
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]	73.250	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.058	0.429
Number of reflections	97151	14626
<I/σ(I)>	21.48	6.37
Completeness [%]	100.0
Redundancy	9.8

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)