5LVS

Self-assembled protein-aromatic foldamer complexes with 2:3 and 2:2:1 stoichiometries

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	CCD
Collection date	2016-07-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	158.730, 54.810, 84.700
Unit cell angles	90.00, 112.77, 90.00

Refinement procedure

Resolution	45.850 - 1.420
R-factor	0.1509
Rwork	0.149
R-free	0.17820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.014
RMSD bond angle	1.850
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.460
High resolution limit [Å]	1.420	10.000	1.420
Rmerge	0.061	0.051	1.364
Number of reflections	125435
<I/σ(I)>	24.17	57.3	2.32
Completeness [%]	98.9	97.1	97.7
Redundancy	13.7
CC(1/2)	0.999	0.996	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	293	Ammonium sulfate 200 mM Sodium acetate 100 mM PEG 4000 24% NaN3 3 mM