5U02

Crystal structure of S. aureus TarS 217-571

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-23
Detector	RAYONIX MX300HE
Wavelength(s)	0.97881
Spacegroup name	P 3 2 1
Unit cell lengths	105.690, 105.690, 80.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.830 - 2.301
R-factor	0.2258
Rwork	0.224
R-free	0.26810
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.692
Data reduction software	xia2
Data scaling software	Aimless (0.5.23)
Phasing software	autoSHARP
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.830	52.830	2.370
High resolution limit [Å]	2.310	10.330	2.310
Rmerge	0.141	0.025	1.037
Rmeas	0.148	0.027	1.123
Rpim	0.045	0.009	0.421
Total number of observations	243597	2980	10521
Number of reflections	23009
<I/σ(I)>	18.1	81.1	1.9
Completeness [%]	98.5	99	93.8
Redundancy	10.7	10.1	6.7
CC(1/2)	0.998	1.000	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	1 M imidazole (pH 7), thermolysin