6XHR

Crystal structure of S. aureus TarI (space group P1211)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	50.522, 138.448, 110.114
Unit cell angles	90.00, 96.45, 90.00

Refinement procedure

Resolution	47.706 - 2.100
R-factor	0.1995
Rwork	0.198
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jis
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.710	2.175
High resolution limit [Å]	2.100	2.100
Rpim	0.034	0.487
Number of reflections	85407	8348
<I/σ(I)>	13.23	1.4
Completeness [%]	97.3	96.45
Redundancy	3	2.9
CC(1/2)	0.999	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.25 M sodium thiocyanate, 22.5% PEG3350