7K2S

Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[DhA-GDPETGE]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	161.657, 68.692, 77.165
Unit cell angles	90.00, 117.64, 90.00

Refinement procedure

Resolution	29.500 - 2.130
R-factor	0.2151
Rwork	0.214
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfl
RMSD bond length	0.010
RMSD bond angle	1.268
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.500	2.204
High resolution limit [Å]	2.128	2.128
Rmerge	0.037	0.322
Rmeas	0.052	0.455
Rpim	0.037	0.322
Number of reflections	41601	3989
<I/σ(I)>	12.36	2.03
Completeness [%]	98.5	94.08
Redundancy	2	2
CC(1/2)	0.998	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5