7LUT

The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with cesium ion at the metal coordination site and the product L-tryptophan at the enzyme beta-site at 1.60 Angstrom resolution

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	2020-11-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	182.412, 61.086, 67.063
Unit cell angles	90.00, 94.86, 90.00

Refinement procedure

Resolution	32.280 - 1.600
R-factor	0.1889
Rwork	0.187
R-free	0.21720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k0b
RMSD bond length	0.010
RMSD bond angle	1.668
Data reduction software	xia2 (0.5.902)
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]	90.878	32.257	1.690
High resolution limit [Å]	1.597	5.060	1.600
Rmerge	0.046	0.022	0.196
Rmeas	0.079	0.063	0.238
Rpim	0.051	0.041	0.158
Total number of observations		5936	20071
Number of reflections	91162	2952	12108
<I/σ(I)>	7.2	11.9	2.8
Completeness [%]	94.0	93.3	86.2
Redundancy	1.9	2	1.7

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