1N5L

CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS THYMIDYLATE KINASE CRYSTALLIZED IN SODIUM MALONATE, AFTER CATALYSIS IN THE CRYSTAL (2.3 A RESOLUTION)

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	2001-04-07
Detector	ADSC QUANTUM 4
Wavelength(s)	0.936
Spacegroup name	P 31 2 1
Unit cell lengths	64.454, 64.454, 195.899
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.760 - 2.300
R-factor	0.236
Rwork	0.236
R-free	0.28000
Structure solution method	OTHER
Starting model (for MR)	1n5k
RMSD bond length	0.009
RMSD bond angle	1.500
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]	19.760	2.420
High resolution limit [Å]	2.300	2.300
Number of reflections	21648
<I/σ(I)>	4.6	1.9
Completeness [%]	99.4	100
Redundancy	6.9	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP, STREAK SEEDING, SOAKING	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, soaking in 30 mM ATP, VAPOR DIFFUSION, HANGING DROP, STREAK SEEDING, SOAKING