6XRH

Salmonella typhimurium tryptophan synthase complexed with oxindolyl-L-alanine and D-glycerol-3-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	184.180, 58.200, 67.190
Unit cell angles	90.00, 95.34, 90.00

Refinement procedure

Resolution	45.850 - 1.440
R-factor	0.1662
Rwork	0.165
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2TYS.pdb
RMSD bond length	0.005
RMSD bond angle	0.797
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.850	1.494
High resolution limit [Å]	1.436	1.436
Rmerge	0.132	1.781
Rmeas	0.145	1.955
Number of reflections	75381	3768
<I/σ(I)>	8
Completeness [%]	88.4	47.3
Redundancy	5.7	5.5
CC(1/2)	0.996	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	0.05 M Bicine-Na, pH 7.8, 1 mM EDTA, 0.1 mM PLP, 1 mM DTT, and 1 mM spermine tetrahydrochloride, containing 10-12% PEG 3350 and 6-10% glycerol