1NN0

Crystal structure of human thymidylate kinase with ddTMP and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID2
Synchrotron site	ESRF
Beamline	ID2
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	0.9887
Spacegroup name	P 43 21 2
Unit cell lengths	100.535, 100.535, 49.963
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.700 * - 1.600
Rwork	0.211
R-free	0.26500
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014 *
RMSD bond angle	1.700 *
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.700	1.600
High resolution limit [Å]	1.550	1.550
Rmerge	0.073	0.364 *
Total number of observations	119378 *
Number of reflections	35723
<I/σ(I)>	7.24	1.32
Completeness [%]	94.7 *	96.4
Redundancy	3.3	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	15-20% PEG 3350, 100 mM Tris/HCl, pH 8.0, 5% filtered dead sea water, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	2 (mM)
2	1	drop	ADP	2 (mM)