9I1N

The MK-RSL - sulfato-terphen[3]arene complex, P63 form, citrate pH 4.0

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	P 63
Unit cell lengths	43.526, 43.526, 85.907
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.690 - 1.700
R-factor	0.1578
Rwork	0.156
R-free	0.19250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.324
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]	37.695	1.725
High resolution limit [Å]	1.696	1.696
Rmerge	0.099	0.782
Rmeas	0.102	0.810
Rpim	0.023	0.205
Number of reflections	10257	505
<I/σ(I)>	19.9	2.9
Completeness [%]	99.9	98.2
Redundancy	18.9	14.4
CC(1/2)	0.999	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	1.2 M tri-Sodium citrate pH 4.0