6HAH

Crystal structure of PAF - p-sulfonatocalix[6]arene complex

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	2017-02-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	24.739, 38.590, 29.230
Unit cell angles	90.00, 112.09, 90.00

Refinement procedure

Resolution	27.000 - 1.450
R-factor	0.202
Rwork	0.200
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PAF-p-sulfonatocalix[4]arene structure (but devoid of the p-sulfonatocalix[4]arene)
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.000	1.480
High resolution limit [Å]	1.450	1.450
Rmeas	0.074	0.339
Rpim	0.042	0.204
Number of reflections	8592	397
<I/σ(I)>	11.5	5.1
Completeness [%]	94.7	90.3
Redundancy	2.9	2.5
CC(1/2)	0.990	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	30% PEG 3350 + 0.05 M Sodium acetate pH 5.6