1KIM

CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH DEOXYTHYMIDINE

Replaces:  1KIN

Experimental procedure

Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	1997-04
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 2 2 21
Unit cell lengths	113.400, 116.600, 108.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.000 - 2.140
R-factor	0.209
Rwork	0.209
R-free	0.27900
Structure solution method	MIR + NCS IMPROVEMENT AND SOLVENT FLATTENING
RMSD bond length	0.013
RMSD bond angle	22.770 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLOMON
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.000	2.250
High resolution limit [Å]	2.140	2.140
Rmerge	0.081 *	0.376 *
Number of reflections	39842
<I/σ(I)>	5	3
Completeness [%]	100.0	100
Redundancy	6.7	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	25 *	HANGING-DROP: 8ML PROTEIN SOLUTION PLUS 4ML PRECIPITATING SOLUTION EQUILIBRATED AGAINST PRECIPITATING SOLUTION AT 25OC. (PROTEIN SOLUTION: HSV-TK 1.0MG/ML; 40MM TRIS-CL PH 7.5; 3MM DTT; 0.2MM DT. PRECIPITATING SOLUTION: 30% SATURATED AMMONIUM SULFATE; 200MM TRIS-CL PH 6.75; 3MM DTT; 0.2 MM DT.), vapor diffusion - hanging drop

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	0.67 (mg/ml)
2	1	drop	Tris-HCl	93.4 (mM)
3	1	drop	dithiothreitol	3.0 (mM)
4	1	drop	deoxythymidine	0.2 (mM)
5	1	drop	ammonium sulfate	10.0 (%sat)
6	1	reservoir	ammonium sulfate	30 (%sat)
7	1	reservoir	Tris-HCl	200 (mM)
8	1	reservoir	dithiothreitol	3 (mM)
9	1	reservoir	deoxythymidine	0.2 (mM)