7LPF

The internal aldimine 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 sodium ion at the metal coordination site at 1.10 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	2020-08-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	182.233, 59.182, 67.325
Unit cell angles	90.00, 94.70, 90.00

Refinement procedure

Resolution	28.520 - 1.100
R-factor	0.1733
Rwork	0.172
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.009
RMSD bond angle	1.530
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]	90.810	28.499	1.160
High resolution limit [Å]	1.099	3.480	1.100
Rmerge	0.091	0.071	0.703
Rmeas	0.120	0.081	1.001
Rpim	0.060	0.042	0.521
Total number of observations		12238	128798
Number of reflections	278268	3925	38200
<I/σ(I)>	3.2	4.9	1.1
Completeness [%]	96.4	41.6	90.8
Redundancy	3.8	3.1	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50 mM Bicine-NaOH, 10% PEG 8,000, 2 mM Spermine, pH 7.8