8CF6

Dimethylated RSL-R5 in complex with cucurbit[7]uril, F432 cage assembly

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	2019-09-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	F 4 3 2
Unit cell lengths	200.329, 200.329, 200.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.960 - 1.340
R-factor	0.1912
Rwork	0.190
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.872
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.17)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.170	1.360
High resolution limit [Å]	1.340	1.340
Rmeas	0.014	0.317
Number of reflections	77653	3798
<I/σ(I)>	25.7	2.2
Completeness [%]	100.0	100
Redundancy	78.2
CC(1/2)	0.990	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	25 % PEG3350 0.1 M Bis-Tris pH 5.5 0.2 M NaCl