1G3U

CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE COMPLEXED WITH THYMIDINE MONOPHOSPHATE (TMP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	110
Detector technology	CCD
Collection date	1999-04-23
Detector	MARRESEARCH
Spacegroup name	P 65 2 2
Unit cell lengths	76.622, 76.622, 134.378
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.216 *
Rwork	0.216
R-free	0.25000
RMSD bond length	0.005
RMSD bond angle	0.017
Data reduction software	DENZO
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	MLPHARE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.310	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.052	0.227
Total number of observations	184676 *
Number of reflections	17694	1209 *
<I/σ(I)>	38.1	8.6
Completeness [%]	100.0	99.9 *
Redundancy	9.8	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	PEG 2000, ammonium sulfate, magnesium acetate, beta-mercaptoethanol, MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5-8 (mg/ml)
2	1	reservoir	ammonium sulfate	35 (%(w/v))
3	1	reservoir	MES	0.1 (unknown)
4	1	reservoir	PEG600	2 (%(w/v))