8PKW

Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 5 (ortho-WRCDPETaEC).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00001
Spacegroup name	C 1 2 1
Unit cell lengths	162.684, 68.970, 77.965
Unit cell angles	90.00, 117.86, 90.00

Refinement procedure

Resolution	42.130 - 1.540
R-factor	0.1583
Rwork	0.158
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.771
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.130	1.630
High resolution limit [Å]	1.540	1.540
Number of reflections	112741	18156
<I/σ(I)>	16.86	1.09
Completeness [%]	99.8	99.9
Redundancy	6.77
CC(1/2)	0.999	0.567

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM Bis-Tris pH 6.5, 1.5 M NH4SO4, 0.2 % PEG 550