6STZ

Crystal structure of dimethylated RSLex - cucurbituril free form

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	2019-02-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98013
Spacegroup name	P 32
Unit cell lengths	43.948, 43.948, 207.273
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	69.090 - 1.140
R-factor	0.174
Rwork	0.173
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2BT9 polyalanine
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.090	69.090	1.200
High resolution limit [Å]	1.140	3.600	1.140
Rmerge	0.169	0.121	0.670
Rmeas	0.179	0.127	0.729
Rpim	0.057	0.039	0.283
Total number of observations	1540149	55314	149650
Number of reflections	163813	5219	23675
<I/σ(I)>	8.7	17.1	2.8
Completeness [%]	99.8	100	98.8
Redundancy	9.4	10.6	6.3
CC(1/2)	0.994	0.993	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293.15	25% PEG 3350, 100 mM BIS-TRIS pH 5.5, 200 mM NaCl