7KI7

The external aldimine crystal structure of the beta-K167T mutant Tryptophan Synthase at 1.75 Angstrom resolution in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and 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	2020-02-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	182.703, 59.419, 67.358
Unit cell angles	90.00, 94.72, 90.00

Refinement procedure

Resolution	29.710 - 1.750
R-factor	0.1911
Rwork	0.189
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.03)
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.042	29.709	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge	0.106	0.046	0.712
Rmeas	0.127	0.055	0.838
Rpim	0.050	0.021	0.327
Total number of observations		14314	67751
Number of reflections	72171	2335	10509
<I/σ(I)>	10.5	25.3	2.6
Completeness [%]	99.3	97.1	99.6
Redundancy	6.6	6.1	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	50 mM Bicine-CsOH, 10% PEG 8,000, 2 mM Spermine, pH 8.0