5ZB0

Crystal structure of thymidylate kinase in complex with ADP and TDP from thermus thermophilus HB8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	46.871, 47.385, 151.987
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 1.190
R-factor	0.13006
Rwork	0.129
R-free	0.15290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x7j
RMSD bond length	0.012
RMSD bond angle	1.850
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.010	1.210
High resolution limit [Å]	1.190	1.190
Rpim	0.026	0.203
Number of reflections	107494
<I/σ(I)>	37.12
Completeness [%]	98.4
Redundancy	4
CC(1/2)	0.982	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		295	0.2M MgCl2.6H2O, 0.1M Tris hydrochloride, 30% PEG 4000