8T5E

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 S 16M
Wavelength(s)	0.97911
Spacegroup name	P 21 21 21
Unit cell lengths	25.790, 66.667, 74.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.620 - 3.000
R-factor	0.2408
Rwork	0.239
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.496
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]	74.300	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.064	0.173
Number of reflections	2861	445
<I/σ(I)>	17.8	8.8
Completeness [%]	99.9	100
Redundancy	7.2	7.9
CC(1/2)	0.999	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	0.1 M Citric acid pH 2.5, 20% (w/v) PEG 6000