1NN1

Crystal structure of human thymidylate kinase with ddTMP and AppNHp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	101.426, 101.426, 49.322
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.700 - 1.900
Rwork	0.178
R-free	0.24100
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013 *
RMSD bond angle	1.900 *
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.700	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.049	0.305 *
Total number of observations	127182 *
Number of reflections	20663
<I/σ(I)>	19	3.31
Completeness [%]	99.1	99.8
Redundancy	6.1	3.7

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	AppNHp	2 (mM)