6SU0

Crystal structure of dimethylated RSLex in complex with cucurbit[7]uril

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	2019-02-01
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.98013
Spacegroup name	C 1 2 1
Unit cell lengths	54.638, 94.534, 149.649
Unit cell angles	90.00, 90.06, 90.00

Refinement procedure

Resolution	27.320 - 1.980
R-factor	0.25
Rwork	0.247
R-free	0.31100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
RMSD bond length	0.010
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	149.640	2.010
High resolution limit [Å]	1.980	1.980
Rpim	0.089	0.358
Number of reflections	52443	2608
<I/σ(I)>	6
Completeness [%]	99.4
Redundancy	6.4
CC(1/2)	0.987	0.090

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	30 % PEG 8,000 100 mM Sodium acetate; pH 4.5 200 mM Lithium sulfate