1N5K

CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE CRYSTALLIZED IN SODIUM MALONATE (RESOLUTION 2.1 A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-12
Detector	ADSC QUANTUM 4
Wavelength(s)	0.936
Spacegroup name	P 31 2 1
Unit cell lengths	64.254, 64.254, 195.484
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.710 - 2.100
R-factor	0.215
Rwork	0.215
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gsi
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS (1.0)
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.730	2.210
High resolution limit [Å]	2.100	2.100
Number of reflections	27942
<I/σ(I)>	6.3	2.3
Completeness [%]	98.9	100
Redundancy	5.7	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	1.4 M sodium malonate, 2% PEG 2000, 0.1 M MES pH 6.0, 2 mM b-mercaptoethanol, 25 mM magnesium acetate, VAPOR DIFFUSION, HANGING DROP