6TEK

Structure of siderophore interaction domain of IrtAB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	52.070, 111.700, 52.200
Unit cell angles	90.00, 119.76, 90.00

Refinement procedure

Resolution	45.320 - 1.800
R-factor	0.2242
Rwork	0.223
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gpj
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.320	45.320	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.101	0.038	0.634
Rmeas	0.111	0.042	0.695
Total number of observations	282913
Number of reflections	45656	532	3418
<I/σ(I)>	11.44	32.79	2.9
Completeness [%]	95.0	93.2	97
Redundancy	6.197	6.291	5.912
CC(1/2)	0.996	0.999	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	297	400 mM Ammonium-Acetate, 12 % (v/v) PEG 2000