6F7W

Crystal structure of dimethylated RSL - cucurbit[7]uril complex, C2221 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	C 2 2 21
Unit cell lengths	50.343, 87.176, 146.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.600 - 1.280
R-factor	0.1249
Rwork	0.124
R-free	0.15080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9 chain A
RMSD bond length	0.009
RMSD bond angle	1.328
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]	43.600	43.600	1.300
High resolution limit [Å]	1.280	7.010	1.280
Rmeas	0.050	0.032	0.501
Rpim	0.022	0.014	0.380
Number of reflections	78616	500	3749
<I/σ(I)>	18.8	66.8	1.9
Completeness [%]	95.0	89.8	92.4
Redundancy	4.5	4.7	4
CC(1/2)	0.990	0.999	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350 200 mM Sodium Malonate pH 7.0