9CC5

De novo design of high-affinity protein binders to bio active peptide Amylin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-31
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 21 21 21
Unit cell lengths	33.336, 34.519, 127.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.320 - 1.870
R-factor	0.2168
Rwork	0.212
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.591
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.320	1.940
High resolution limit [Å]	1.870	1.870
Rmerge	0.159	1.790
Rpim	0.067
Number of reflections	12855	1372
<I/σ(I)>	7.94	1.22
Completeness [%]	99.4	99.28
Redundancy	6.6	6.8
CC(1/2)	0.999	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1M succinic acid, sodium phosphate monobasic monohydrate, glycine mixture at pH 6 and 30% w/v PEG 1000