9GAK

X-ray structure of HCA(II)/aromatic foldamer complex

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	2019-11-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979995
Spacegroup name	P 21 21 2
Unit cell lengths	80.250, 81.290, 46.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.120 - 2.110
R-factor	0.20302
Rwork	0.200
R-free	0.25244
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.035
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.110	6.280	2.110
Rmerge	0.107
Rmeas	0.117	0.037	1.459
Number of reflections	17876	4610	2756
<I/σ(I)>	10.79	37.09	1.22
Completeness [%]	99.5	99.2	97.1
Redundancy	6.5	6.03	6.57
CC(1/2)	0.998	0.999	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	293	0.2M Lithium sulfate, 0.1M TRIS pH 8.8, 18% PEG 4000, 3mM sodium azide