9HPP

Helical form of Citropin 1.3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 41 3 2
Unit cell lengths	67.830, 67.830, 67.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.960 - 1.560
R-factor	0.2878
Rwork	0.284
R-free	0.32330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.153
Data reduction software	XDS (20230630)
Data scaling software	XDS (20230630)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.960	47.960	1.660
High resolution limit [Å]	1.560	4.670	1.560
Rmeas	0.074	0.040	2.407
Number of reflections	7919	366	1141
<I/σ(I)>	14.65	43.35	0.95
Completeness [%]	98.1	96.1	90.5
Redundancy	9.56	8.2	6.72
CC(1/2)	0.990	0.999	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	2.2	293	20%v/v Glycerol, 8%w/v PEG 8,000 and 8%w/v PEG 1,000. Peptide prepared in 2M acetate.