4FOX

Crystal Structure of Mtb ThyA in complex with dUMP and Raltitrexed

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.91924
Spacegroup name	P 1 21 1
Unit cell lengths	91.342, 138.444, 99.948
Unit cell angles	90.00, 107.00, 90.00

Refinement procedure

Resolution	45.009 - 2.300
R-factor	0.2149
Rwork	0.213
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qj7
RMSD bond length	0.006
RMSD bond angle	0.767
Data reduction software	d*TREK (9.7 W8RSSI)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.220	69.220	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.112	0.084	0.363
Total number of observations		47326	41457
Number of reflections	102988
<I/σ(I)>	7.6	17.1	2.8
Completeness [%]	97.8	98.6	96.5
Redundancy	4.05	4.29	4.09

Crystallization Conditions

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