7AER

Rebuilt and re-refined PDB entry 5yep: tri-AMPylated Shewanella oneidensis HEPN toxin in complex with MNT antitoxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9788
Spacegroup name	P 21 21 2
Unit cell lengths	56.610, 224.380, 53.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.150 - 3.000
R-factor	0.2289
Rwork	0.227
R-free	0.27250
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.552
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHELXCD
Refinement software	PHENIX (phenix-1.12-2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.080
High resolution limit [Å]	3.000	3.000
Rmerge	0.065	0.648
Number of reflections	14273	1031
<I/σ(I)>	13.93	3.51
Completeness [%]	99.9	100
Redundancy	7.6
CC(1/2)	0.999	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Bicine (pH 8.6), 14% PEG6000 and 8% Ethlene glycol