7LX1

The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with cesium ion at the metal coordination site at 1.61 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	2020-10-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	182.332, 58.379, 67.229
Unit cell angles	90.00, 94.77, 90.00

Refinement procedure

Resolution	39.140 - 1.610
R-factor	0.2014
Rwork	0.200
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.008
RMSD bond angle	1.511
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]	90.851	39.139	1.700
High resolution limit [Å]	1.610	5.090	1.610
Rmerge	0.102	0.049	0.422
Rmeas	0.139	0.074	0.555
Rpim	0.079	0.043	0.322
Total number of observations		9063	32006
Number of reflections	89475	3000	12235
<I/σ(I)>	5.1	10.1	1.4
Completeness [%]	98.0	99.4	92.7
Redundancy	2.9	3	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.8	298	50 mM Bicine-CsOH, 10% PEG 8,000, 2 mM Spermine, pH 7.8