7LT4

The aminoacrylate form of the beta-K167T mutant Tryptophan Synthase at 1.80 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	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-10-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	183.419, 59.426, 67.332
Unit cell angles	90.00, 94.76, 90.00

Refinement procedure

Resolution	29.710 - 1.800
R-factor	0.2007
Rwork	0.198
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kwv
Data reduction software	xia2 (0.5.902)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.394	29.713	1.900
High resolution limit [Å]	1.796	5.690	1.800
Rmerge	0.087	0.035	0.311
Rmeas	0.123	0.062	0.415
Rpim	0.068	0.034	0.229
Total number of observations		7041	30271
Number of reflections	65313	2206	9249
<I/σ(I)>	6.3	10.1	3.2
Completeness [%]	97.0	98.8	95
Redundancy	3.3	3.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	50 mM Bicine-CsOH, 8% PEG 8,000, 4 mM Spermine, pH 7.6