4KKX

Crystal structure of Tryptophan Synthase from Salmonella typhimurium with 2-aminophenol quinonoid in the beta site and the F6 inhibitor 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	2013-03-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	183.870, 61.460, 67.390
Unit cell angles	90.00, 94.70, 90.00

Refinement procedure

Resolution	29.429 - 1.770
R-factor	0.1534
Rwork	0.151
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hpj
RMSD bond length	0.011
RMSD bond angle	1.299
Data reduction software	MOSFLM
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.626	29.429	1.870
High resolution limit [Å]	1.770	5.600	1.770
Rmerge		0.024	0.464
Total number of observations		7328	25633
Number of reflections	63604
<I/σ(I)>	9.8	26.1	1.6
Completeness [%]	86.8	99	82.9
Redundancy	2.8	3.1	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	50 mM Bicine-NaOH, 10-14% PEG 8000, 2 mM spermine, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K