7LEV

The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with ammonium ion at the metal coordination site at 1.70 Angstrom resolution

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	2021-01-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	183.389, 59.610, 67.230
Unit cell angles	90.00, 95.01, 90.00

Refinement procedure

Resolution	29.090 - 1.700
R-factor	0.2079
Rwork	0.206
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wdu
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.344	29.086	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.073	0.050	0.316
Rmeas	0.094	0.058	0.468
Rpim	0.051	0.031	0.250
Total number of observations		6407	39806
Number of reflections	78296	1980	11519
<I/σ(I)>	7	13.1	2.3
Completeness [%]	98.4	75.7	99.5
Redundancy	3.3	3.2	3.5

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