1N5I

CRYSTAL STRUCTURE OF INACTIVE MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE MONOPHOSPHATE (TMP) AT PH 4.6 (RESOLUTION 1.85 A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2001-04-07
Detector	MARRESEARCH
Wavelength(s)	0.93
Spacegroup name	P 65 2 2
Unit cell lengths	75.510, 75.510, 136.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.720 - 1.850
R-factor	0.21
Rwork	0.210
R-free	0.23300
Structure solution method	OTHER
Starting model (for MR)	1gsi
RMSD bond length	0.005
RMSD bond angle	1.170 *
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	CNS (1.0)
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.720	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.066 *	0.382 *
Number of reflections	20281
<I/σ(I)>	6.9	1.9
Completeness [%]	99.8	98.8
Redundancy	6.5	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.4 *	293	Soaking in 30mM ATP, 40% PEG 2000, 10 mM ammonium sulphate, 0.1 M sodium citrate pH 4.6, 25mM magnesium acetate, 2 mM mercaptoethanol, 3 mM EDTA, 1.5 mM DTT, VAPOR DIFFUSION, HANGING DROP, SOAKING

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	270000-392000 (nm)
2	1	drop	TMP	2 (mM)
3	1	drop	dithiothreitol	1 (mM)
4	1	drop	EDTA	2 (mM)
5	1	drop	Tris-HCl	15 (mM)	pH7.4
6	1	reservoir	MES	1.4 (M)
7	1	reservoir	beta-mercaptoethanol	2 (%(w/v))
8	1	reservoir	magnesium acetate	0.1 (M)	pH6.0