6WX3

High resolution Tryptophan Synthase crystal structure from Salmonella typhimurium in complex with F9 inhibitor in the alpha-site, Cesium ion at the metal coordination site and internal aldimine form.

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	2012-05-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	182.118, 59.060, 67.405
Unit cell angles	90.00, 94.84, 90.00

Refinement procedure

Resolution	36.230 - 1.200
R-factor	0.1564
Rwork	0.155
R-free	0.18130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.005
RMSD bond angle	1.352
Data reduction software	MOSFLM
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]	90.735	36.204	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge		0.063	0.975
Rmeas	0.120	0.071	1.185
Rpim	0.047	0.027	0.599
Total number of observations	1401307	37440	117005
Number of reflections	212937	5668	30387
<I/σ(I)>	9.1	20.9	1.3
Completeness [%]	96.3	78.5	94.4
Redundancy	6.6	6.6	3.9

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