5X8B

Crystal structure of ATP-TMP and ADP bound thymidylate kinase 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)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	47.058, 47.467, 152.453
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 1.390
R-factor	0.14578
Rwork	0.144
R-free	0.18118
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x7j
RMSD bond length	0.011
RMSD bond angle	1.718
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.010	1.420
High resolution limit [Å]	1.390	1.390
Number of reflections	65283
<I/σ(I)>	46.2
Completeness [%]	94.3
Redundancy	9.1

Crystallization Conditions

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