7KXC

The aminoacrylate 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, sodium ion at the metal coordination site and benzimidazole (BZI) at the enzyme beta-site at 1.30 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	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	184.130, 59.359, 67.477
Unit cell angles	90.00, 95.16, 90.00

Refinement procedure

Resolution	39.570 - 1.510
R-factor	0.1998
Rwork	0.198
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.009
RMSD bond angle	1.681
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]	91.691	39.566	1.590
High resolution limit [Å]	1.509	4.780	1.510
Rmerge	0.098	0.039	0.550
Rmeas	0.111	0.044	0.661
Rpim	0.035	0.014	0.250
Total number of observations		37293	112970
Number of reflections	112796	3721	16185
<I/σ(I)>	10.4	28.6	2.2
Completeness [%]	99.2	99.4	98.3
Redundancy	9.8	10	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50 mM Bicine-CsOH, 9% PEG 8,000, 2 mM Spermine, pH 7.8