7AB3

Crystal structure of the Escherichia coli toxin-antitoxin system HipBST (HipT S57A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	281.680, 106.070, 57.560
Unit cell angles	90.00, 90.65, 90.00

Refinement procedure

Resolution	49.750 - 2.400
R-factor	0.2013
Rwork	0.199
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Emsemble model from 4PU4 2wiu 3tpt 4PU3 and 4PU5
RMSD bond length	0.008
RMSD bond angle	0.970
Data reduction software	XDS (VERSION Mar 15, 2019 BUILT=20190315)
Data scaling software	XSCALE (VERSION Mar 15, 2019 BUILT=20190315)
Phasing software	PHASER (2.8.2)
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.751	49.751	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.258	0.077	1.984
Rmeas	0.271	0.081	2.288
Number of reflections	66119	778	4808
<I/σ(I)>	10.29	37.11	0.67
Completeness [%]	99.9	98.5	99.3
Redundancy	9.466	10.518	3.935
CC(1/2)	0.996	0.995	0.359

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293.15	0.1M BICINE, 8% MPD