8T5F

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	2023-04-05
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97911
Spacegroup name	P 4 21 2
Unit cell lengths	91.324, 91.324, 37.732
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.840 - 1.990
R-factor	0.2206
Rwork	0.219
R-free	0.25080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.043
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]	40.840	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.120
Number of reflections	11302	738
<I/σ(I)>	21.8	1.3
Completeness [%]	98.6	94.6
Redundancy	15.1	15.2
CC(1/2)	0.999	0.545

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	0.2 M Sodium chloride, 0.1 M Sodium acetate pH 4.5, and 1.26 M Ammonium sulfate