6Z62

The RSL - 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	63.941, 63.941, 63.941
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.916 - 1.156
R-factor	0.1455
Rwork	0.145
R-free	0.16030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
RMSD bond length	0.005
RMSD bond angle	0.866
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]	45.210	1.180
High resolution limit [Å]	1.156	1.156
Rmeas	0.077	1.782
Rpim	0.012	0.319
Number of reflections	30746	1527
<I/σ(I)>	25.2	2.2
Completeness [%]	100.0	100
Redundancy	38.5	30.8
CC(1/2)	0.999	0.777

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, 0.064 M sulfonato-calix[8]arene, 0.005 M D-fructose