8OWS

The crystal structure of the polymorphic toxin PT1(Em) H44A mutant and its cognate immunity PIM1(Em) complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-10
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.96546
Spacegroup name	P 21 21 21
Unit cell lengths	48.378, 68.054, 69.747
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.710 - 1.390
R-factor	0.1754
Rwork	0.174
R-free	0.20340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.869
Data reduction software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.710	1.410
High resolution limit [Å]	1.390	1.390
Number of reflections	44914	2282
<I/σ(I)>	13.7
Completeness [%]	96.4
Redundancy	4
CC(1/2)	0.990	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	10% PEG-8000, 0.2 M Ca-acetate, Imidazole pH 8.0.