7C8L

Hybrid designing of potent inhibitors of Striga strigolactone receptor ShHTL7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97857
Spacegroup name	P 65
Unit cell lengths	92.474, 92.474, 80.256
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.237 - 1.450
R-factor	0.1365
Rwork	0.136
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5z89
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.240	1.490
High resolution limit [Å]	1.449	1.449
Rmerge	0.060	1.370
Number of reflections	68930	5863
<I/σ(I)>	26.93	1.09
Completeness [%]	96.4
Redundancy	18.7
CC(1/2)	1.000	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	298	20% (w/v) PEG 8000, 100 mM MES/ Sodium hydroxide pH 6.0, 200 mM Calcium acetate