3E2I

Crystal structure of Thymidine Kinase from S. aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-17
Detector	ADSC QUANTUM 210
Wavelength(s)	0.979331
Spacegroup name	P 42 2 2
Unit cell lengths	71.621, 71.621, 96.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.810 - 2.010
R-factor	0.203
Rwork	0.202
R-free	0.23700
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.228
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	REFMAC (refmac_5.5.0043)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.080
High resolution limit [Å]	2.010	4.330	2.010
Rmerge	0.064	0.053	0.183
Number of reflections	17226
Completeness [%]	99.7	99.3	97.9
Redundancy	24.5	22.6	22.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1M succinic acid pH 7.0, 15% PEG3350, cryo-protected using 20% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K