6ZUM

Crystal structure of dimethylated RSL-N23H (RSL-B3) in complex with cucurbit[7]uril and zinc

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 EIGER X 9M
Wavelength(s)	0.98013
Spacegroup name	H 3
Unit cell lengths	51.057, 51.057, 102.477
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.159 - 1.589
R-factor	0.187
Rwork	0.186
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6F7W polyalanine
RMSD bond length	0.013
RMSD bond angle	0.992
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.159	1.617
High resolution limit [Å]	1.589	1.589
Rmerge	0.091	0.692
Rmeas	0.096	0.771
Rpim	0.030	0.332
Number of reflections	13378	646
<I/σ(I)>	14.3	2.1
Completeness [%]	99.7
Redundancy	9
CC(1/2)	0.996	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	10% PEG 8000, 0.1 M TRIS-HCl pH 7.0, 0.2 M magnesium chloride