6Z5P

The RSL-R8 - sulfonato-calix[8]arene complex, P3 form, TRIS-HCl pH 8.5

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)	0.98
Spacegroup name	P 3
Unit cell lengths	60.061, 60.061, 59.595
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.600 - 1.420
R-factor	0.1321
Rwork	0.131
R-free	0.15870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sth
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.600	1.440
High resolution limit [Å]	1.420	1.420
Rmeas	0.420	1.092
Rpim	0.130	0.329
Number of reflections	45137	2253
<I/σ(I)>	23.8	2.1
Completeness [%]	99.0	98
Redundancy	10.5	10.8
CC(1/2)	1.000	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1 M TRIS-HCl pH 8.5, 1.3 M Ammonium sulfate, 0.05 M sulfonato-calix[8]arene, 0.005 M D-fructose