1E2Q

Human thymidylate kinase complexed with TP5A and a magnesium-ion

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	MAR scanner 345 mm plate
Spacegroup name	P 43 21 2
Unit cell lengths	101.310, 101.100, 49.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.300 - 1.700
R-factor	0.192 *
Rwork	0.192
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.500
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.300	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.033 *	0.222 *
Total number of observations	148714 *
Number of reflections	27940
<I/σ(I)>	24.2	5.3
Completeness [%]	97.4	89.3
Redundancy	5.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8	20 *	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.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	TP5A	2 (mM)
2	1	drop	TMPK	28 (mg/ml)
3	1	drop		50 (mM)
4	1	drop		200 (mM)
5	1	drop	Tris-HCl	50 (mM)
6	1	reservoir	PEG3350	15-22 (%(w/v))
7	1	reservoir	dead sea water	5 (%(v/v))
8	1	reservoir	Tris-HCl	100 (mM)