7AE6

Crystal structure of di-AMPylated HEPN(R102A) toxin

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	2018-05-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	60.443, 62.722, 84.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.178 - 1.650
R-factor	0.1734
Rwork	0.171
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ae2
RMSD bond length	0.006
RMSD bond angle	0.882
Data reduction software	XDS
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP (6.0)
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.356	84.356	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.030	0.024	0.488
Rmeas	0.038	0.030	0.637
Rpim	0.018	0.015	0.314
Total number of observations		4550	21052
Number of reflections	38600	1284	5625
<I/σ(I)>	18.9	50	2.3
Completeness [%]	98.6	94.4	99.8
Redundancy	3.7	3.5	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Crystallization buffer was 21.25% Ethylene glycol, 15% glycerol