5X86

Crystal structure of TMP 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)	0.8265
Spacegroup name	P 21 21 21
Unit cell lengths	46.901, 47.435, 152.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 1.190
R-factor	0.14183
Rwork	0.141
R-free	0.16790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x7j
RMSD bond length	0.014
RMSD bond angle	1.934
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.010	1.210
High resolution limit [Å]	1.190	1.190
Number of reflections	108625
<I/σ(I)>	1.8
Completeness [%]	99.0
Redundancy	5.7

Crystallization Conditions

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