3QJ7

Crystal Structure of the Mycobacterium tuberculosis Thymidylate synthase (ThyA) bound to dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97932
Spacegroup name	C 1 2 1
Unit cell lengths	184.956, 84.850, 130.065
Unit cell angles	90.00, 131.21, 90.00

Refinement procedure

Resolution	32.053 - 2.504
R-factor	0.167
Rwork	0.164
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bid
RMSD bond length	0.007
RMSD bond angle	1.128
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.066	0.033	0.371
Number of reflections	52086
<I/σ(I)>	19.7	58.84	4.53
Completeness [%]	99.7	98.9	99.7
Redundancy	3.9	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	30% Peg 3k, 100mM Tris, 200mM NaCl, spermine additive, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K