1OSN

Crystal structure of Varicella zoster virus thymidine kinase in complex with BVDU-MP and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-02
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	P 1 21 1
Unit cell lengths	99.700, 54.200, 167.800
Unit cell angles	90.00, 94.80, 90.00

Refinement procedure

Resolution	30.000 * - 3.200
Rwork	0.235
R-free	0.26700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	HSV-1 TK (1e2k)
RMSD bond length	0.009 *
RMSD bond angle	1.320 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.310
High resolution limit [Å]	3.200	3.200
Rmerge	0.171	0.428
Total number of observations	167134 *
Number of reflections	30040 *	2925 *
<I/σ(I)>	4.5	1.1
Completeness [%]	99.9	99.6
Redundancy	5.6	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5 *	21 *	PEG 20000, sodium acetate, ATP, BVDU, MgCl2, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	drop	ATP	0.4 (mM)
3	1	drop	BVDU	0.2 (mM)
4	1	drop		0.6 (mM)
5	1	reservoir	sodium acetate	100 (mM)	pH4.5 or 5.0
6	1	reservoir	PEG20000	6-11 (%(w/v))