7KYT

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, cesium ion at the metal coordination site and benzimidazole (BZI) at the enzyme beta-site at 1.35 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	2020-02-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	C 1 2 1
Unit cell lengths	184.460, 61.250, 67.560
Unit cell angles	90.00, 94.57, 90.00

Refinement procedure

Resolution	19.570 - 1.350
R-factor	0.1763
Rwork	0.174
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kxc
RMSD bond length	0.007
RMSD bond angle	1.343
Data reduction software	iMOSFLM (7.2.2)
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]	91.937	19.566	1.420
High resolution limit [Å]	1.350	4.270	1.350
Rmerge	0.078	0.024	0.838
Rmeas	0.108	0.037	1.106
Rpim	0.058	0.019	0.600
Total number of observations		16708	76845
Number of reflections	162194	4768	23532
<I/σ(I)>	5.7	16.2	1.1
Completeness [%]	98.7	89	98.6
Redundancy	3.3	3.5	3.3

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