1NN3

Crystal structure of human thymidylate kinase with d4TMP + ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	0.9076
Spacegroup name	P 43 21 2
Unit cell lengths	101.004, 101.004, 49.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.700 - 1.550
Rwork	0.185
R-free	0.22500
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010 *
RMSD bond angle	1.500 *
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.700	1.600
High resolution limit [Å]	1.550	1.550
Rmerge	0.042	0.322 *
Total number of observations	165795 *
Number of reflections	37349
<I/σ(I)>	40.3	8.5
Completeness [%]	98.4	96.8
Redundancy	4.4	4

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)