7KWV

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 and cesium ion at the metal coordination site at 1.30 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	2020-03-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	184.189, 59.730, 67.540
Unit cell angles	90.00, 94.63, 90.00

Refinement procedure

Resolution	28.760 - 1.300
R-factor	0.1596
Rwork	0.158
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jt3
RMSD bond length	0.006
RMSD bond angle	1.398
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]	91.794	28.743	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge	0.063	0.034	0.540
Rmeas	0.087	0.046	0.751
Rpim	0.047	0.025	0.399
Total number of observations		15756	69264
Number of reflections	159927	4818	21576
<I/σ(I)>	5.8	15.4	1.4
Completeness [%]	89.2	82.7	82.9
Redundancy	3	3.3	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