9GAJ

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	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.965459
Spacegroup name	P 21 21 2
Unit cell lengths	78.512, 81.515, 45.893
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.760 - 1.640
R-factor	0.18448
Rwork	0.184
R-free	0.21085
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.025
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.893	4.890	1.740
High resolution limit [Å]	1.640	3.470	1.640
Rmerge	0.073
Rmeas	0.092
Rpim	0.056
Number of reflections	67930	4454	10792
<I/σ(I)>	7.34	26.3	0.51
Completeness [%]	97.0	93.4	95.7
Redundancy	2.43	2.32	2.31
CC(1/2)	0.998	0.997	0.229

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	lithium sulfate, TRIS, PEG 4000, sodium azide