2CCG

Crystal structure of His-tagged S. aureus thymidylate kinase complexed with thymidine monophosphate (TMP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-11-12
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	54.540, 51.270, 72.940
Unit cell angles	90.00, 103.63, 90.00

Refinement procedure

Resolution	29.160 - 2.300
R-factor	0.2
Rwork	0.200
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ENTRIES 4TMK AND 1GSI
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.040	0.250
Number of reflections	15887
<I/σ(I)>	25.1	4.6
Completeness [%]	89.2	49
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.6		1M LICL, 0.1M NA CACODYLATE PH6.6, 18% PEG 6000, pH 6.60