7K2E

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

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	2018-10-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	162.149, 68.872, 77.371
Unit cell angles	90.00, 117.48, 90.00

Refinement procedure

Resolution	29.310 - 2.030
R-factor	0.2161
Rwork	0.215
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfl
RMSD bond length	0.007
RMSD bond angle	0.912
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]	29.310	2.104
High resolution limit [Å]	2.030	2.031
Rmerge	0.043	0.445
Rmeas	0.061	0.630
Rpim	0.043	0.445
Number of reflections	48405	4659
<I/σ(I)>	11.22	1.88
Completeness [%]	98.9	95.42
Redundancy	2	1.9
CC(1/2)	0.998	0.726

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