4TMK

COMPLEX OF E. COLI THYMIDYLATE KINASE WITH THE BISUBSTRATE INHIBITOR TP5A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-11-01
Detector	MARRESEARCH
Spacegroup name	H 3 2
Unit cell lengths	151.700, 151.700, 74.480
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.350 - 1.980
R-factor	0.204
Rwork	0.204
R-free	0.25300
Structure solution method	SIR
RMSD bond length	0.013
RMSD bond angle	22.630 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.350
High resolution limit [Å]	1.980
Rmerge	0.045	0.136 *
Total number of observations	117407 *
Number of reflections	21854
Completeness [%]	95.5	95.9 *
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8	20 *	pH 8.0

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	12 (mg/ml)
2	1	drop	nucleotide	2 (mM)
3	1	drop	ammonium phosphate	1.25 (M)
4	1	reservoir	ammonium phosphate	2.5 (M)