8GJG

De novo design of high-affinity protein binders to bioactive helical peptides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-13
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	37.793, 45.900, 63.607
Unit cell angles	90.00, 97.31, 90.00

Refinement procedure

Resolution	63.090 - 1.950
R-factor	0.211
Rwork	0.209
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.435
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4761)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.090	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.073	2.001
Rpim	0.033	0.884
Number of reflections	15425	2387
<I/σ(I)>	10.1	0.6
Completeness [%]	98.5	96.3
Redundancy	6.7	6.8
CC(1/2)	0.998	0.461

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.9 M Halogens, 0.1 M Tris- Bicine pH 8.5 Buffer, and 37.5% of 25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350 mixture