6F7X

Crystal structure of dimethylated RSL - cucurbit[7]uril complex, F432 form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-07-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	F 4 3 2
Unit cell lengths	200.550, 200.550, 200.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.910 - 2.420
R-factor	0.1784
Rwork	0.176
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9 chain A
RMSD bond length	0.010
RMSD bond angle	1.404
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.910	70.910	2.510
High resolution limit [Å]	2.420	9.060	2.420
Rmerge	0.165	0.054	0.537
Rmeas	0.175	0.060	0.572
Rpim	0.058	0.024	0.192
Number of reflections	13677	313	1416
<I/σ(I)>	13.2
Completeness [%]	99.8	96.8	100
Redundancy	8.9	7.5	8.6
CC(1/2)	0.991	0.973	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG 3350 100 mM Bis-Tris pH 5.5