5XAK

Crystal structure (form II) of 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	2013-09-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9737
Spacegroup name	P 21 21 21
Unit cell lengths	46.160, 47.090, 150.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.160 - 1.500
R-factor	0.14529
Rwork	0.143
R-free	0.18870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pbr
RMSD bond length	0.015
RMSD bond angle	1.728
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.160	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.097
Number of reflections	53700
<I/σ(I)>	10.6
Completeness [%]	99.9
Redundancy	7.6
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		295	CsCl2.H2O, 30% PEG 3500