7LY8

The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with two molecules of N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the enzyme alpha-site, a single F6F molecule at the enzyme beta-site, and sodium ion at the metal coordination site at 1.55 Angstrom resolution. One 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	2021-01-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	183.645, 58.800, 67.205
Unit cell angles	90.00, 95.13, 90.00

Refinement procedure

Resolution	36.850 - 1.550
R-factor	0.1738
Rwork	0.173
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.008
RMSD bond angle	1.534
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]	91.455	36.820	1.630
High resolution limit [Å]	1.549	4.900	1.550
Rmerge	0.051	0.021	0.299
Rmeas	0.071	0.032	0.476
Rpim	0.040	0.018	0.312
Total number of observations		10181	18516
Number of reflections	99219	3351	10980
<I/σ(I)>	8.6	20.4	1.6
Completeness [%]	95.7	98.9	73
Redundancy	2.8	3	1.7

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