6Z5Z

The RSL-R6 - sulfonato-calix[8]arene complex, P213 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 21 3
Unit cell lengths	63.820, 63.820, 63.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.128 - 1.124
R-factor	0.1582
Rwork	0.157
R-free	0.17520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
RMSD bond length	0.005
RMSD bond angle	0.837
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.130	1.140
High resolution limit [Å]	1.120	1.120
Rmeas	0.168	2.236
Rpim	0.027	0.461
Number of reflections	33221	1632
<I/σ(I)>	19.3	2.2
Completeness [%]	100.0	100
Redundancy	36.9	23.1
CC(1/2)	0.998	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M TRIS-HCl pH 8.5, 1.6 M Ammonium sulfate, 0.2 M Lithium sulfate, 0.04 M sulfonato-calix[8]arene, 0.005 M D-fructose