9HBF

The MK-RSL - phosphonato-calix[6]arene cocrystal structure

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	2021-06-04
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980
Spacegroup name	I 2 3
Unit cell lengths	87.973, 87.973, 87.973
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.910 - 1.190
R-factor	0.1839
Rwork	0.183
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.807
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.910	1.210
High resolution limit [Å]	1.190	1.190
Rmerge	0.057	2.570
Number of reflections	36569	1728
<I/σ(I)>	25.4
Completeness [%]	99.7
Redundancy	31.7
CC(1/2)	1.000	0.351

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1.26 M Ammonium sulfate, 0.1 M TRIS pH 8.5, 0.2 m Lithium sulfate