8EJS

Kelch domain of human KEAP1 bound to Nrf2 linear peptide, Ac-(BAla)DPETGE-NH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	I 1 2 1
Unit cell lengths	77.690, 68.908, 144.092
Unit cell angles	90.00, 90.85, 90.00

Refinement procedure

Resolution	39.400 - 2.820
R-factor	0.2189
Rwork	0.217
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfv
RMSD bond length	0.007
RMSD bond angle	0.805
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.400	2.921
High resolution limit [Å]	2.820	2.820
Rmerge	0.585	0.910
Rmeas	0.608	0.947
Rpim	0.164	0.260
Number of reflections	18329	1838
<I/σ(I)>	3.4	1.8
Completeness [%]	98.5	98.87
Redundancy	13.2	13
CC(1/2)	0.934	0.747

Crystallization Conditions

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