7KA1

1.60 Angstrom resolution crystal structure of the beta-Q114A mutant Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta 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	2020-02-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	183.730, 60.890, 67.310
Unit cell angles	90.00, 94.85, 90.00

Refinement procedure

Resolution	29.350 - 1.600
R-factor	0.1564
Rwork	0.155
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d0v
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.536	29.345	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.056	0.036	0.260
Rmeas	0.079	0.056	0.358
Rpim	0.041	0.030	0.186
Total number of observations		11280	37499
Number of reflections	86059	3090	10590
<I/σ(I)>	10.1	18.9	3.2
Completeness [%]	88.3	97	74.8
Redundancy	3.6	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	50 mM Bicine-CsOH, 9% PEG 8,000, 4 mM Spermine, pH 7.6