8XEM

Crystal structure of apo HEPN toxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97942
Spacegroup name	C 1 2 1
Unit cell lengths	143.880, 53.185, 86.965
Unit cell angles	90.00, 122.10, 90.00

Refinement procedure

Resolution	48.750 - 1.800
R-factor	0.1682
Rwork	0.167
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.782
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	1.830
High resolution limit [Å]	1.800	1.800
Number of reflections	51227	2583
<I/σ(I)>	24.8
Completeness [%]	98.4
Redundancy	6.7
CC(1/2)	0.994	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG 3350, pH 6.5, 0.2 M ammonium tartrate dibasic