7KBN

1.60 Angstrom resolution crystal structure of the beta-Q114A mutant of Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid at the enzyme beta 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	2020-01-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	184.090, 60.590, 67.330
Unit cell angles	90.00, 94.63, 90.00

Refinement procedure

Resolution	29.310 - 1.600
R-factor	0.1718
Rwork	0.171
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o1h
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.745	29.310	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.038	0.017	0.294
Rmeas	0.060	0.036	0.461
Rpim	0.031	0.018	0.258
Total number of observations		11458	41495
Number of reflections	96913	3191	13598
<I/σ(I)>	11.9	31.1	1.9
Completeness [%]	99.3	99.6	96
Redundancy	3.5	3.6	3.1

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