6HZX

Protein-aromatic foldamer complex crystal structure

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	2018-02-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980112195015
Spacegroup name	P 43
Unit cell lengths	82.640, 82.640, 106.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.730 - 2.910
R-factor	0.1728
Rwork	0.171
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.007
RMSD bond angle	1.592
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.730	44.730	3.090
High resolution limit [Å]	2.910	8.590	2.910
Rmerge	0.093	0.043	0.593
Rmeas	0.097	0.044	0.618
Total number of observations	211719
Number of reflections	15735	638	2507
<I/σ(I)>	19.95	53.44	3.47
Completeness [%]	99.8	99.4	99.1
Redundancy	13.455	13.226	12.707
CC(1/2)	0.999	0.999	0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6	293	Ammonium sulfate 0.2M, sodium acetate 0.1M, ph 6.0, PEG 4000 16%, sodium azide 3 mM. HCA 0.3 mM, foldamere 0.3 mM.