7K5A

The external aldimine form of Salmonella typhimurium Tryptophan Synthase mutant beta-Q114A in complex with cesium ion at the metal coordination site.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9720
Spacegroup name	C 1 2 1
Unit cell lengths	182.827, 59.527, 67.478
Unit cell angles	90.00, 94.88, 90.00

Refinement procedure

Resolution	39.290 - 1.500
R-factor	0.1709
Rwork	0.168
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k0b
RMSD bond length	0.008
RMSD bond angle	1.429
Data reduction software	XDS (VERSION Jun 1, 2017 BUILT=20170923))
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.082	39.290	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge	0.082	0.061	0.715
Rmeas	0.095	0.070	0.835
Rpim	0.037	0.027	0.324
Total number of observations		23565	109606
Number of reflections	113436	3708	16641
<I/σ(I)>	9.2	24.7	2
Completeness [%]	98.2	97.9	99.3
Redundancy	6.4	6.4	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50 mM Bicine-CsOH, 9% PEG 8,000, 3 mM Spermine, pH 7.8