8XDJ

Crystal structure of AMPylated HEPN toxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2023-05-24
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97933
Spacegroup name	C 1 2 1
Unit cell lengths	144.199, 53.296, 88.021
Unit cell angles	90.00, 122.31, 90.00

Refinement procedure

Resolution	29.010 - 1.650
R-factor	0.1768
Rwork	0.176
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20rc4_4418)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.680
High resolution limit [Å]	1.650	1.650
Number of reflections	67341	3325
<I/σ(I)>	35.39
Completeness [%]	99.6
Redundancy	6.6
CC(1/2)	0.996	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% (w/v) PEG 3350, 0.1 M Bis-Tris, pH 5.5 and 0.2 M ammonium sulfate