7LVX

The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site at 1.55 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	2020-11-23
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	182.103, 59.088, 67.160
Unit cell angles	90.00, 94.47, 90.00

Refinement procedure

Resolution	29.540 - 1.550
R-factor	0.1455
Rwork	0.143
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.007
RMSD bond angle	1.459
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]	90.774	29.544	1.630
High resolution limit [Å]	1.549	4.900	1.550
Rmerge	0.034	0.029	0.091
Rmeas	0.055	0.051	0.136
Rpim	0.031	0.029	0.087
Total number of observations		10343	21757
Number of reflections	97591	3392	10636
<I/σ(I)>	15	22.3	6.5
Completeness [%]	94.5	99.5	71.1
Redundancy	2.9	3	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