7ME8

The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the beta-site, sodium ion at the metal coordination site and dual beta-Q114 rotamer conformation at 1.60 Angstrom resolution

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	2021-02-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	183.404, 59.570, 67.279
Unit cell angles	90.00, 95.04, 90.00

Refinement procedure

Resolution	39.390 - 1.600
R-factor	0.2119
Rwork	0.210
R-free	0.24640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
Data reduction software	xia2 (0.5.902)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.348	39.386	1.690
High resolution limit [Å]	1.599	5.060	1.600
Rmerge	0.042	0.019	0.236
Rmeas	0.059	0.028	0.322
Rpim	0.034	0.016	0.189
Total number of observations		8529	28990
Number of reflections	85682	3062	10406
<I/σ(I)>	9.4	17.1	3
Completeness [%]	90.0	97.5	75.3
Redundancy	2.8	2.8	2.8

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