9BQR

X-ray Structure of a Second-Sphere H-bond Deletion Mutant 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	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97936
Spacegroup name	P 1 21 1
Unit cell lengths	34.553, 45.309, 40.524
Unit cell angles	90.00, 98.54, 90.00

Refinement procedure

Resolution	28.150 - 1.470
R-factor	0.2049
Rwork	0.203
R-free	0.23624
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.848
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.150	1.510
High resolution limit [Å]	1.470	1.470
Rmerge	0.070	0.490
Number of reflections	20743	1440
<I/σ(I)>	11.9
Completeness [%]	98.2
Redundancy	6.8
CC(1/2)	0.998	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	0.1M Tris pH 8.5, 0.2M MgCl2.6H2O, 28% PEG 4000