7L03

The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and sodium ion at the metal coordination site at 1.60 Angstrom resolution. Three water molecules are close to the amynoacrylate at the enzyme beta-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	2020-08-18
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	182.490, 59.050, 67.245
Unit cell angles	90.00, 95.02, 90.00

Refinement procedure

Resolution	39.240 - 1.600
R-factor	0.1731
Rwork	0.171
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.009
RMSD bond angle	1.627
Data reduction software	xia2 (0.5.902)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.895	39.238	1.690
High resolution limit [Å]	1.599	5.060	1.600
Rmerge	0.028	0.020	0.142
Rmeas	0.038	0.027	0.193
Rpim	0.023	0.017	0.120
Total number of observations		7468	25175
Number of reflections	89582	3079	11579
<I/σ(I)>	13.5	22.4	5.1
Completeness [%]	95.4	99.3	85.2
Redundancy	2.4	2.4	2.2

Crystallization Conditions

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