7JTT

The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A in complex F9 inhibitor at the alpha-site and cesium ion at the metal coordination site. The single beta-Q114 rotamer conformation allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring

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	2020-01-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	180.749, 57.850, 67.110
Unit cell angles	90.00, 94.54, 90.00

Refinement procedure

Resolution	38.820 - 1.640
R-factor	0.1889
Rwork	0.188
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sxy
RMSD bond length	0.005
RMSD bond angle	1.213
Data reduction software	MOSFLM (7.3.0)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.091	38.820	1.730
High resolution limit [Å]	1.640	5.190	1.640
Rmerge		0.041	0.309
Rmeas	0.100	0.064	0.440
Rpim	0.053	0.034	0.233
Total number of observations	263605
Number of reflections	78381	2793	10769
<I/σ(I)>	7.3	12.9	2.1
Completeness [%]	92.3	99.7	87.3
Redundancy	3.4	3.5	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50 mM Bicine-CsOH, 10% PEG 8,000, 4 mM Spermine, pH 7.8