6F7Y

Crystal structure of dimethylated RSL, cucurbituril-free form

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	CCD
Collection date	2017-08-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 63
Unit cell lengths	122.285, 122.285, 36.418
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.030 - 1.600
R-factor	0.1704
Rwork	0.169
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9 chain A
RMSD bond length	0.007
RMSD bond angle	1.273
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.030	40.030	1.620
High resolution limit [Å]	1.600	8.750	1.600
Rmeas	0.124	0.047	1.678
Rpim	0.047	0.018	0.637
Number of reflections	41544	277	1938
<I/σ(I)>	12.2	44.5	1.2
Completeness [%]	99.6	97.1	95.9
Redundancy	6.6	6.5	6.2
CC(1/2)	0.997	0.998	0.417

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350 200 mM Potassium Formate pH 7.3