6Z60

The RSL - sulfonato-calix[8]arene complex, P213 form, CAPS pH 9.5

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	63.872, 63.872, 63.872
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.164 - 1.166
R-factor	0.1521
Rwork	0.151
R-free	0.16810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
RMSD bond length	0.005
RMSD bond angle	0.889
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]	45.164	1.190
High resolution limit [Å]	1.166	1.166
Rmeas	0.048	0.925
Rpim	0.008	0.232
Number of reflections	29919	1474
<I/σ(I)>	35.8	2.4
Completeness [%]	100.0	100
Redundancy	35.7	15.5
CC(1/2)	1.000	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M CAPS pH 9.5, 1.6 M Ammonium sulfate, 0.2 M Lithium sulfate, 0.064 M sulfonato-calix[8]arene, 0.005 M D-fructose