5XT8

Magnesium bound apo structure of thymidylate kinase (form I) from Thermus thermophilus HB8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU ULTRAX 18
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-07-10
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.541
Spacegroup name	P 21 21 21
Unit cell lengths	39.620, 80.720, 122.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.870 - 2.010
R-factor	0.1773
Rwork	0.175
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x7j
RMSD bond length	0.018
RMSD bond angle	1.833
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]	48.870	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.103
Number of reflections	26844
<I/σ(I)>	14
Completeness [%]	97.2
Redundancy	10
CC(1/2)	0.998

Crystallization Conditions

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