7K2O

Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GABA-DPETGE]

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	2019-06-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	162.286, 68.803, 77.098
Unit cell angles	90.00, 117.59, 90.00

Refinement procedure

Resolution	29.330 - 2.110
R-factor	0.2101
Rwork	0.208
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfl
RMSD bond length	0.008
RMSD bond angle	1.050
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]	29.330	2.183
High resolution limit [Å]	2.108	2.108
Rmerge	0.038	0.288
Rmeas	0.053	0.408
Rpim	0.038	0.288
Number of reflections	43354	4153
<I/σ(I)>	11.03	1.82
Completeness [%]	99.3	95.75
Redundancy	1.9	1.9
CC(1/2)	0.998	0.878

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