7LGX

The aminoacrylate form of mutant beta-K167T Salmonella typhimurium Tryptophan Synthase in complex with with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, benzimidazole (BZI) at the enzyme beta site and cesium ion at the metal coordination site at 1.80 Angstrom resolution

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	2020-10-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	183.332, 60.080, 67.273
Unit cell angles	90.00, 94.83, 90.00

Refinement procedure

Resolution	39.310 - 1.800
R-factor	0.2025
Rwork	0.201
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hpx
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]	91.341	39.314	1.900
High resolution limit [Å]	1.797	5.690	1.800
Rmerge	0.089	0.056	0.540
Rmeas	0.103	0.064	0.627
Rpim	0.040	0.024	0.253
Total number of observations		14262	64593
Number of reflections	67106	2202	9778
<I/σ(I)>	9.5	19.5	3.3
Completeness [%]	98.9	98.5	99.2
Redundancy	6.5	6.5	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	50 mM Bicine-CsOH, 10% PEG 8,000, 6 mM spermine, pH 7.6