9I1O

The MK-RSL - sulfato-terphen[3]arene complex, C121 form

This is a non-PDB format compatible entry.

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	2024-10-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	167.523, 45.994, 70.159
Unit cell angles	90.00, 108.24, 90.00

Refinement procedure

Resolution	44.660 - 1.640
R-factor	0.1578
Rwork	0.156
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.952
Data reduction software	XDS (1.20.1_4487)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.660	1.670
High resolution limit [Å]	1.640	1.640
Rmerge	0.113	0.788
Rmeas	0.122	0.869
Rpim	0.046	0.357
Number of reflections	61998	2828
<I/σ(I)>	11	1.8
Completeness [%]	99.6	92
Redundancy	6.9	5.4
CC(1/2)	0.998	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	25% PEG 3350, 0.1 M Bis-Tris pH 5.5, 0.2 M NaCl