4FOG

Crystal Structure of Mtb ThyA in Complex with 5-Fluoro-dUMP and 5-methyltetrahydrofolic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2009-09-12
Detector	RIGAKU RAXIS IV++
Spacegroup name	C 1 2 1
Unit cell lengths	184.328, 82.317, 125.980
Unit cell angles	90.00, 132.30, 90.00

Refinement procedure

Resolution	42.940 - 2.400
R-factor	0.214
Rwork	0.211
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qj7
RMSD bond length	0.008
RMSD bond angle	1.148
Data reduction software	d*TREK (9.7 W8RSSI)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.650	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.097	0.446
Number of reflections	53664
<I/σ(I)>	8.9	2.9
Completeness [%]	98.0	96.7
Redundancy	5.16	5.16

Crystallization Conditions

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