8GJI

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	2023-03-02
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97911
Spacegroup name	P 21 21 21
Unit cell lengths	31.269, 50.920, 91.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.960 - 1.810
R-factor	0.213
Rwork	0.208
R-free	0.25520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.116
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]	91.930	1.880
High resolution limit [Å]	1.810	1.810
Rmerge	0.099	1.581
Rpim	0.053	0.761
Number of reflections	13875	1327
<I/σ(I)>	8.3	0.9
Completeness [%]	99.6	99.4
Redundancy	6.2	6
CC(1/2)	0.993	0.459

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.2 M Ammonium chloride 0.1 M Tris pH 8 20% (w/v) PEG 6000