7K2K

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	162.552, 68.874, 77.470
Unit cell angles	90.00, 117.61, 90.00

Refinement procedure

Resolution	29.370 - 1.980
R-factor	0.1979
Rwork	0.197
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfl
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.370	2.053
High resolution limit [Å]	1.980	1.982
Rmerge	0.071	0.461
Rmeas	0.079	0.517
Rpim	0.034	0.231
Number of reflections	51638	3950
<I/σ(I)>	8.55	2.01
Completeness [%]	94.5	75.25
Redundancy	5.1	4.8
CC(1/2)	0.999	0.829

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