1E2J

The nucleoside binding site of Herpes simplex type 1 thymidine kinase analyzed by X-ray crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	1998-11-24
Detector	MULTIWIRE SIEMENS
Spacegroup name	C 2 2 21
Unit cell lengths	113.400, 117.500, 108.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.212 *
Rwork	0.212
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vtk
RMSD bond length	0.009
RMSD bond angle	0.022
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.063	0.170
Number of reflections	23273
<I/σ(I)>	11.5	3.1
Completeness [%]	92.0	92
Redundancy	2.4	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.5	23 *	LITHIUM SULPHATE, HEPES, DTT, DT, pH 7.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	25 (mg/ml)
2	1	reservoir		0.9-1.2 (M)
3	1	reservoir	dithiothreitol	1 (mM)
4	1	reservoir	HEPES	0.1 (M)