8PKU

Kelch domain of KEAP1 in complex with ortho-dimethylbenzene linked cyclic peptide 3 (ortho-WRCDEETGEC).

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	2023-04-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99988
Spacegroup name	C 1 2 1
Unit cell lengths	161.960, 68.583, 77.720
Unit cell angles	90.00, 117.45, 90.00

Refinement procedure

Resolution	42.100 - 1.730
R-factor	0.1817
Rwork	0.181
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.828
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.100	1.830
High resolution limit [Å]	1.730	1.730
Number of reflections	78891	12656
<I/σ(I)>	16.08	1.09
Completeness [%]	99.7	99.7
Redundancy	6.72
CC(1/2)	0.999	0.592

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