6THK

Structural mechanism of pyocin S5 import into Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-06
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9679
Spacegroup name	P 1 21 1
Unit cell lengths	50.240, 53.870, 104.800
Unit cell angles	90.00, 95.15, 90.00

Refinement procedure

Resolution	52.190 - 2.200
R-factor	0.227
Rwork	0.225
R-free	0.27500
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.700	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.138	1.946
Rmeas	0.179	2.520
Rpim	0.113	1.594
Number of reflections	28285	2467
<I/σ(I)>	4.9	0.7
Completeness [%]	98.8	99.7
Redundancy	4.4	4.6
CC(1/2)	0.996	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	10% w/v PEG 3000, 0.1 M sodium acetate, 0.1 M zinc acetate, pH 4.5 protein buffer: 25 mL Tris-HCl pH 7.5, 150 mM NaCl