6U3U

Crystal Structure of Shiga Toxin 2K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	57.178, 157.022, 107.407
Unit cell angles	90.00, 94.61, 90.00

Refinement procedure

Resolution	52.076 - 2.287
R-factor	0.1974
Rwork	0.197
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r4p
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	107.059	107.059	2.177
High resolution limit [Å]	2.039	6.008	2.039
Rmerge	0.043	0.032	0.661
Rmeas	0.050	0.038	0.777
Rpim	0.027	0.020	0.405
Total number of observations	328715	16312	17084
Number of reflections	94159	4707	4709
<I/σ(I)>	13	30.2	1.6
Completeness [%]	93.6	98.4	64.4
Redundancy	3.5	3.5	3.6
CC(1/2)	0.998	0.997	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M HEPES, pH 7.5, 10% w/v PEG 8000, 15% Ethylene glycol