7K2L

Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[BAL-NPETGE]

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 EIGER2 X 9M
Wavelength(s)	0.9201
Spacegroup name	C 1 2 1
Unit cell lengths	162.486, 68.683, 77.348
Unit cell angles	90.00, 117.93, 90.00

Refinement procedure

Resolution	29.500 - 1.980
R-factor	0.222
Rwork	0.221
R-free	0.26060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfl
RMSD bond length	0.015
RMSD bond angle	1.510
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	2.055
High resolution limit [Å]	1.980	1.984
Rmerge	0.031	0.277
Rmeas	0.044	0.391
Rpim	0.031	0.277
Number of reflections	51285	4437
<I/σ(I)>	13.55	2.09
Completeness [%]	98.0	85.15
Redundancy	2	2
CC(1/2)	0.999	0.902

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