4HT3

The crystal structure of Salmonella typhimurium Tryptophan Synthase at 1.30A complexed with N-(4'-TRIFLUOROMETHOXYBENZENESULFONYL)-2-AMINO-1-ETHYLPHOSPHATE (F9) inhibitor in the alpha site, internal aldimine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	181.850, 59.140, 67.300
Unit cell angles	90.00, 94.74, 90.00

Refinement procedure

Resolution	18.360 - 1.300
R-factor	0.1328
Rwork	0.131
R-free	0.16940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tjp
RMSD bond length	0.011
RMSD bond angle	1.637
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.614	19.588	1.370
High resolution limit [Å]	1.299	4.110	1.300
Rmerge		0.038	0.489
Total number of observations		20316	82234
Number of reflections	171588
<I/σ(I)>	10.1	14.8	1.4
Completeness [%]	98.4	97.9	96.4
Redundancy	3.4	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	50 mM Bicine-CsOH, 10% PEG 8,000, 2 mM Spermine, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K