8VHS

X-ray Structure of a De Novo Designed Self Assembled Peptide Tetramer Featuring a Cu(His)4(H2O) Coordination Motif

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-06-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	26.410, 45.470, 97.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.520 - 1.360
R-factor	0.1968
Rwork	0.196
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r4a
RMSD bond length	0.008
RMSD bond angle	0.887
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.520	1.410
High resolution limit [Å]	1.360	1.360
Number of reflections	54455	887
<I/σ(I)>	10.68	0.55
Completeness [%]	98.4	88.94
Redundancy	1.1	1
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris pH8.5, 2 M ammonium sulfate, peptide concentration 45 mg/mL with 1 equivalent Cu2+