2W0S

Crystal structure of vaccinia virus thymidylate kinase bound to brivudin-5'-monophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	58.370, 78.350, 95.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.852 - 2.918
R-factor	0.2196
Rwork	0.212
R-free	0.28280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v54
RMSD bond length	0.010
RMSD bond angle	1.361
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.750	3.070
High resolution limit [Å]	2.920	2.920
Rmerge	0.120	0.520
Number of reflections	69977
<I/σ(I)>	9.9	2.3
Completeness [%]	99.6	97.6
Redundancy	7	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				24% PEG 2000 MME, 100 MM TRIS-HCL PH 8.5, 5 MM MGCL2, 28 MM BVDU