9BNI

X-ray crystal structure of Cu-TZ4H-H3AH10D tryptophan zipper metallo-beta-sheet 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	2023-02-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	I 21 3
Unit cell lengths	45.518, 45.518, 45.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.760 - 1.200
Rwork	0.170
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.009
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.760	1.243
High resolution limit [Å]	1.200	1.200
Number of reflections	5049	492
<I/σ(I)>	24.68
Completeness [%]	100.0	100
Redundancy	39.6
CC(1/2)	1.000	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	1.8 M Ammonium Sulfate 0.1 M BIS-TRIS pH6.5 2% v/v PEG Monomethyl Ether 550