6DUC

Crystal structure of mutant beta-K167T tryptophan synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid (1D0) at the beta-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	2018-03-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	184.261, 60.044, 67.298
Unit cell angles	90.00, 94.65, 90.00

Refinement procedure

Resolution	19.703 - 1.791
R-factor	0.1877
Rwork	0.185
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hpj
Data reduction software	MOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.827	19.703	1.900
High resolution limit [Å]	1.791	5.690	1.800
Rmerge	0.215	0.109	0.522
Rmeas	0.240	0.120	0.659
Rpim	0.084	0.039	0.299
Number of reflections	67697	2179	9357
<I/σ(I)>	6.6	4.1	1.1
Completeness [%]	98.9	96.7	94.3
Redundancy	8	8.3	4.4
CC(1/2)	0.945		0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	297	50 mM Bicine-Cs, 10-12% PEG3350, 50 mM cesium chloride, 4-8 mM spermine