4FOA

Crystal Structure of the Mtb ThyA in Complex with 5-fluoro-dUMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97172
Spacegroup name	C 1 2 1
Unit cell lengths	182.796, 82.601, 125.584
Unit cell angles	90.00, 131.90, 90.00

Refinement procedure

Resolution	30.235 - 2.253
R-factor	0.1667
Rwork	0.164
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qj7
RMSD bond length	0.007
RMSD bond angle	1.051
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	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.051	0.033	0.216
Number of reflections	63595
<I/σ(I)>	31.3
Completeness [%]	96.0	97.8	85.1
Redundancy	4.6	4.5	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	2M ammonium sulfate, 0.1 M imidazole 6.4, 5mM spermine, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K