7LKL

The internal aldimine 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, cesium ion at the metal coordination site and the product L-tryptophan at the enzyme beta-site at 1.05 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	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.88558
Spacegroup name	C 1 2 1
Unit cell lengths	181.741, 59.810, 67.299
Unit cell angles	90.00, 94.65, 90.00

Refinement procedure

Resolution	28.920 - 1.050
R-factor	0.1556
Rwork	0.154
R-free	0.17620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cgq
RMSD bond length	0.008
RMSD bond angle	1.486
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]	90.571	28.904	1.110
High resolution limit [Å]	1.050	3.320	1.050
Rmerge	0.115	0.068	1.031
Rmeas	0.146	0.083	1.263
Rpim	0.076	0.045	0.643
Total number of observations		28009	170925
Number of reflections	312765	8407	44362
<I/σ(I)>	4.5	8.6	1.5
Completeness [%]	93.9	77.8	91.5
Redundancy	3.8	3.3	3.9

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