7M2L

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 alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.60 Angstrom resolution. Two of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring

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	2021-01-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	183.518, 58.598, 67.098
Unit cell angles	90.00, 95.18, 90.00

Refinement procedure

Resolution	39.410 - 1.600
R-factor	0.1757
Rwork	0.174
R-free	0.20170
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 (1.19-4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.385	39.411	1.690
High resolution limit [Å]	1.599	5.060	1.600
Rmerge	0.043	0.021	0.362
Rmeas	0.061	0.037	0.497
Rpim	0.034	0.022	0.293
Total number of observations		9363	31723
Number of reflections	92823	3081	12775
<I/σ(I)>	8.3	18.7	2
Completeness [%]	99.1	99.6	94.1
Redundancy	2.9	3	2.5

Crystallization Conditions

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