9BNH

X-ray Crystal Structure of Cu-TZ4H tryptophan Zipper Metallo-Peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 1 2 1
Unit cell lengths	23.198, 25.261, 24.149
Unit cell angles	90.00, 110.32, 90.00

Refinement procedure

Resolution	16.480 - 1.120
R-factor	0.1222
Rwork	0.119
R-free	0.14470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	0.807
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.21.1_5286)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.410	1.160
High resolution limit [Å]	1.120	1.120
Number of reflections	12507	964
<I/σ(I)>	19.7
Completeness [%]	98.0	94.32
Redundancy	6.4
CC(1/2)	0.969	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	Crystal Grown: 6.0 M Ammonium Nitrate, 0.1 M Sodium Acetate Trihydrate pH 4.6 (pH adjusted with HCl) Cryo-protection: 10% v/v PEG 400 (soaked)