7AE9

Crystal structure of mono-AMPylated HEPN(R46E) toxin in complex with MNT antitoxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-02
Detector	PSI PILATUS 6M
Wavelength(s)	0.9797
Spacegroup name	P 21 21 2
Unit cell lengths	101.250, 204.543, 73.258
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	102.271 - 2.900
R-factor	0.2075
Rwork	0.203
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ae2
RMSD bond length	0.005
RMSD bond angle	0.749
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	204.543	204.543	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge		0.031	0.714
Rmeas	0.100	0.035	0.813
Rpim	0.037	0.014	0.294
Total number of observations		7904	37704
Number of reflections	34618	1239	4980
<I/σ(I)>	12.8	36.9	3
Completeness [%]	100.0	100	100
Redundancy	7.4	6.4	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Crystallization buffer was 0,1M MOPS-HEPES pH 7.5, 9% PEG4K, 18% glycerol, 30 mM ethylene glycol