6DZ4

Crystal structure of Salmonella typhimurium Tryptophan Synthase with sodium ion at the metal coordination site and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine at the beta-site

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	2015-04-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97930
Spacegroup name	C 1 2 1
Unit cell lengths	182.509, 59.300, 67.325
Unit cell angles	90.00, 94.69, 90.00

Refinement procedure

Resolution	28.940 - 1.450
R-factor	0.1488
Rwork	0.147
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hn4
RMSD bond length	0.007
RMSD bond angle	1.376
Data reduction software	MOSFLM (7.2.2)
Data scaling software	SCALA (3.2.22)
Phasing software	MOLREP (11.6.03)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.530
High resolution limit [Å]	1.450	1.450
Rmerge	0.085	0.632
Rmeas	0.094	0.045
Rpim	0.039	0.018
Total number of observations	710786	96459
Number of reflections	126505	18128
<I/σ(I)>	9.9	2.2
Completeness [%]	99.5	98.1
Redundancy	5.6	5.3
CC(1/2)	0.998	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	297	50mM Bicine-NaOH, pH 7.8, containing 9% PEG3350, 50mM NaCl, 2mM spermine