7K2R

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

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	162.745, 68.763, 77.134
Unit cell angles	90.00, 117.89, 90.00

Refinement procedure

Resolution	29.520 - 2.100
R-factor	0.2409
Rwork	0.240
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfl
RMSD bond length	0.009
RMSD bond angle	1.079
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]	29.520	2.176
High resolution limit [Å]	2.100	2.101
Rmerge	0.032	0.303
Rmeas	0.045	0.428
Rpim	0.032	0.303
Number of reflections	43885	4216
<I/σ(I)>	14.17	2.19
Completeness [%]	99.6	97.16
Redundancy	2	2
CC(1/2)	0.999	0.851

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