9DOY

Fibrillar assembly of an D-enantiopure, C-alpha methylated, macrocyclic beta-hairpin

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	57.475, 57.475, 113.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.430 - 1.920
R-factor	0.24791
Rwork	0.246
R-free	0.29613
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.859
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.950
High resolution limit [Å]	1.920	5.210	1.920
Rmerge	0.167	0.089	0.643
Rmeas	0.174	0.094	0.662
Rpim	0.045	0.026	0.149
Number of reflections	15438	898	693
<I/σ(I)>	39.5
Completeness [%]	99.3	99.7	92
Redundancy	19.2	14.9	18.9
CC(1/2)	1.000	0.999	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.4-0.6 M sodium potassium phosphate, pH 7.0, 26% v/v PEG400, 2-12 mM I3C (5-amino-2,4,6-triiodoisphthalic acid)