4XUG

Crystal structure of Tryptophan Synthase from Salmonella typhimurium in complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) inhibitor in the alpha site and ammonium ion in the metal coordination site.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-02-18
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	181.883, 58.860, 67.303
Unit cell angles	90.00, 94.67, 90.00

Refinement procedure

Resolution	29.430 - 1.650
R-factor	0.1663
Rwork	0.165
R-free	0.19350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.017
RMSD bond angle	1.789
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.430	29.410	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.080	0.039	0.335
Rmeas	0.093
Rpim	0.035	0.021	0.017
Total number of observations	529960	19971	72162
Number of reflections	84215
<I/σ(I)>	11.7	26.1	3.3
Completeness [%]	98.7	99.3	97
Redundancy	6.3	7.2	6
CC(1/2)	0.997	0.998	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	50 mM Bicine-NH4OH, 7-12% PEG 8,000, 2 mM Spermine, pH 7.8, 100mM NH4Cl