7A20

Azobenzene-Based Inhibitors for Tryptophan Synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-13
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	94.368, 95.968, 184.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.100 - 2.500
Rwork	0.190
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	x
RMSD bond length	0.010
RMSD bond angle	1.093
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.100	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	58178	5652
<I/σ(I)>	12.8
Completeness [%]	99.7
Redundancy	13.5
CC(1/2)	0.990	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	PEG 8000, 0.1 M sodium citrate