4IVP

Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with IN51/20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-11
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	114.001, 117.827, 108.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.868 - 2.100
R-factor	0.1796
Rwork	0.178
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0t
RMSD bond length	0.008
RMSD bond angle	1.091
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.870	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.082	0.319
Number of reflections	42825
<I/σ(I)>	19.2	0.075
Completeness [%]	100.0	100
Redundancy	11	0.117

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	0.9-1.2 M lithium sulfate, 1 mM DTT, 0.1 M HEPES, pH 7.5-8.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K