5V2O

De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.82648
Spacegroup name	P 1
Unit cell lengths	36.770, 55.340, 58.040
Unit cell angles	89.79, 108.15, 109.52

Refinement procedure

Resolution	54.800 - 1.200
R-factor	0.14583
Rwork	0.144
R-free	0.17848
Structure solution method	AB INITIO PHASING
RMSD bond length	0.032
RMSD bond angle	2.901
Data reduction software	XDS (version 0.58)
Data scaling software	XSCALE (Version 10/15/2015)
Phasing software	Arcimboldo
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall
Low resolution limit [Å]	54.810
High resolution limit [Å]	1.200
Number of reflections	127440
<I/σ(I)>	7.8
Completeness [%]	92.4
Redundancy	3
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M MES, pH 6.5, 2.0 M ((NH4)2SO4 , 5 %w/v PEG 400,Protein: 10mg/mL