5BW6

Tryptophan Synthase from Salmonella typhimurium in complex with a single molecule of 2-({[4-(trifluoromethoxy)phenyl]carbonyl}amino)ethyl dihydrogen phosphate (F6) in the alpha-site.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-03-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	183.030, 58.900, 67.230
Unit cell angles	90.00, 94.91, 90.00

Refinement procedure

Resolution	19.830 - 1.820
R-factor	0.1705
Rwork	0.168
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wx2
RMSD bond length	0.014
RMSD bond angle	1.655
Data reduction software	MOSFLM (7.1.3)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.3.02)
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.920
High resolution limit [Å]	1.820	5.760	1.820
Rmerge	0.043	0.018	0.454
Rmeas	0.056
Rpim	0.035	0.015	0.014
Total number of observations	100061	4719	13824
Number of reflections	46573
<I/σ(I)>	13.1	34	2
Completeness [%]	72.8	91.6	69.7
Redundancy	2.1	2.4	2.1
CC(1/2)	0.999	0.999	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50mM Bicine-NaOH, pH 7.8, containing 50mM NaCl, 2mM spermine, and 10% PEG 8000