9DOX

Fibrillar assembly of an L-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	2022-07-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	57.497, 57.497, 114.058
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.690 - 2.250
R-factor	0.2393
Rwork	0.237
R-free	0.28393
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.882
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.117	0.075	0.447
Rmeas	0.122	0.079	0.466
Rpim	0.035	0.025	0.132
Total number of observations	120470
Number of reflections	9732	570	480
<I/σ(I)>	7.1
Completeness [%]	99.9	99.3	100
Redundancy	12.4	9.8	12.3
CC(1/2)	0.977	0.998	0.983

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) as a co-crystallant