8EHV

Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[DhA-GDPET(bAla)E]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.977
Spacegroup name	C 1 2 1
Unit cell lengths	162.349, 68.849, 77.215
Unit cell angles	90.00, 117.63, 90.00

Refinement procedure

Resolution	29.580 - 2.290
R-factor	0.206
Rwork	0.203
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfv
RMSD bond length	0.019
RMSD bond angle	1.750
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.580	2.372
High resolution limit [Å]	2.290	2.290
Rmerge	0.151	0.892
Rmeas	0.164	0.973
Rpim	0.063	0.381
Number of reflections	34135	3336
<I/σ(I)>	11.2	2.1
Completeness [%]	99.8	99.31
Redundancy	6.7	6.1
CC(1/2)	0.996	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	1.2-1.6 M ammonium sulfate, 100 mM Bis-Tris pH 6.5, 0.2-0.8% PEG-550 monomethyl ether