6XIN

The crystal structure of tryptophan synthase from Salmonella enterica serovar typhimurium in complex with (2S)-3-Amino-3-imino-2-phenyldiazenylpropanamide at the enzyme 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	2014-08-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	182.300, 59.480, 67.165
Unit cell angles	90.00, 94.82, 90.00

Refinement procedure

Resolution	22.980 - 1.750
R-factor	0.1666
Rwork	0.165
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hn4
RMSD bond length	0.012
RMSD bond angle	1.745
Data reduction software	MOSFLM (7.3.0)
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.828	22.978	1.840
High resolution limit [Å]	1.746	5.530	1.750
Rmerge		0.080	0.438
Rmeas	0.154	0.105	0.510
Rpim	0.071	0.048	0.249
Total number of observations	300525	10995	41114
Number of reflections	72343	2359	10536
<I/σ(I)>	9.6	27.1	2.2
Completeness [%]	100.0	98.5	100
Redundancy	4.2	4.7	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50 mM Bicine-CsOH, 8% PEG 8,000, 2 mM Spermine, pH 7.8, 50mM (2S)-3-Amino-3-imino-2-phenyldiazenylpropanamide