6Z5X

The RSL - sulfonato-calix[8]arene complex, P213 form, acetate pH 4.8

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	2018-09-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 21 3
Unit cell lengths	64.056, 64.056, 64.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.294 - 1.140
R-factor	0.1677
Rwork	0.167
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
RMSD bond length	0.004
RMSD bond angle	0.835
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]	45.294	1.159
High resolution limit [Å]	1.140	1.140
Rmerge	0.094	1.229
Rpim	0.016	0.331
Number of reflections	31827	1364
<I/σ(I)>	25.1	2.2
Completeness [%]	98.7	86.2
Redundancy	34.5
CC(1/2)	1.000	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1 M Sodium acetate pH 4.8, 2 M Ammonium sulfate, 0.064 M sulfonato-calix[8]arene