6ZUL

Crystal structure of dimethylated RSL 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	2019-09-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98013
Spacegroup name	P 1
Unit cell lengths	50.358, 50.356, 71.513
Unit cell angles	84.17, 82.46, 60.04

Refinement procedure

Resolution	43.437 - 1.620
R-factor	0.1758
Rwork	0.174
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6F7W polyalanine
RMSD bond length	0.007
RMSD bond angle	0.925
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.437	1.645
High resolution limit [Å]	1.617	1.617
Rmerge	0.081	0.406
Rmeas	0.096	0.491
Rpim	0.051	0.271
Number of reflections	73881	3534
<I/σ(I)>	5.7
Completeness [%]	95.9
Redundancy	3.5
CC(1/2)	0.995	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	10% PEG 8000, 0.1 M BIS-TRIS pH 7.0