7L5H

The external aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase at 1.80 Angstrom resolution with cesium ion at the metal coordination 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	2020-05-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	182.620, 58.160, 67.170
Unit cell angles	90.00, 95.31, 90.00

Refinement procedure

Resolution	29.080 - 1.800
R-factor	0.2038
Rwork	0.201
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6duc
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	PHENIX (1.7.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.918	29.080	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.062	0.029	0.467
Rmeas	0.091	0.043	0.689
Rpim	0.054	0.025	0.410
Total number of observations		4972	17097
Number of reflections	49845	1990	6958
<I/σ(I)>	6.7	16	1.2
Completeness [%]	76.6	93.2	73.7
Redundancy	2.4	2.5	2.5

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