9DP0

Fibrillar assembly of racemic, C-alpha methylated, macrocyclic beta-hairpins

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	2023-03-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P -1
Unit cell lengths	28.267, 32.657, 36.565
Unit cell angles	76.04, 70.87, 65.18

Refinement procedure

Resolution	29.420 - 2.000
R-factor	0.24839
Rwork	0.247
R-free	0.27188
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.391
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.420	29.430	2.030
High resolution limit [Å]	2.000	5.420	2.000
Rmerge	0.114	0.064	0.251
Rmeas	0.132	0.077	0.289
Rpim	0.099	0.042	0.142
Number of reflections	6796	328	355
<I/σ(I)>	16.4
Completeness [%]	90.4	89.13
Redundancy	4.2
CC(1/2)	0.996	0.995	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M ammonium tartrate dibasic, pH 6.0-6.3, 26-36% v/v PEG MME