7L4D

The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase with cesium ion at the metal coordination 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	2020-03-23
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	182.549, 59.188, 67.073
Unit cell angles	90.00, 94.48, 90.00

Refinement procedure

Resolution	39.060 - 1.600
R-factor	0.1693
Rwork	0.168
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k0b
RMSD bond length	0.007
RMSD bond angle	1.516
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]	90.995	39.063	1.690
High resolution limit [Å]	1.598	5.060	1.600
Rmerge	0.030	0.021	0.129
Rmeas	0.053	0.047	0.170
Rpim	0.032	0.029	0.103
Total number of observations		7890	26522
Number of reflections	86510	3076	10401
<I/σ(I)>	13.4	19.4	6.5
Completeness [%]	92.0	99.2	76.2
Redundancy	2.6	2.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50 mM Bicine-CsOH, 9% PEG 8,000, 2 mM Spermine, pH 7.8