1E2D

Human thymidylate kinase complexed with thymidine monophosphate, adenosine diphosphate and a magnesium-ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	1998-08-15
Detector	BRANDEIS
Spacegroup name	P 43 21 2
Unit cell lengths	101.000, 101.000, 49.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.400 - 1.650
Rwork	0.201
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tmk
RMSD bond length	0.012
RMSD bond angle	1.500
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.460	1.700
High resolution limit [Å]	1.630	1.630
Number of reflections	31064
<I/σ(I)>	23.4	4
Completeness [%]	95.7	75.3
Redundancy	10.5	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	VAPOR DIFFUSION AT 293 K MIXING 2 MICROLITERS OF A SOLUTION CONTAINING THE ENZYME, NUCLEOTIDES, AND 50 MM MGCL2 WITH 2 MICROLITERS OF A SOLUTION CONTAINING 21% PEG 3350, 100 MM TRIS HCL PH 8.0 AND 50 MICROLITERS OF DEAD SEA WATER. AN ADP,TMP COCRYSTAL WAS SOAKED OVERNIGHT IN 250 MM NAF AND 80 MM ALCL3