7AE8

Crystal structure of 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	2019-07-02
Detector	PSI PILATUS 6M
Wavelength(s)	0.9797
Spacegroup name	P 1 21 1
Unit cell lengths	61.896, 69.783, 81.506
Unit cell angles	90.00, 107.01, 90.00

Refinement procedure

Resolution	51.989 - 2.000
R-factor	0.1716
Rwork	0.169
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ae6
RMSD bond length	0.003
RMSD bond angle	0.535
Data reduction software	XDS (VERSION Mar 15, 2019)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.0.02)
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.783	69.783	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.040	0.403
Rmeas	0.069	0.042	0.431
Rpim	0.019	0.012	0.117
Total number of observations		18090	87506
Number of reflections	45032	1485	6555
<I/σ(I)>	23.3	47.3	7.7
Completeness [%]	100.0	99.7	100
Redundancy	13.2	12.2	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	Crystallization buffer was 0.2 M Ammonium acetate, 0.1 M Tris pH 8.0, 16% PEG10000