7OFE

Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979126
Spacegroup name	P 61
Unit cell lengths	103.082, 103.082, 55.208
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.670 - 1.190
R-factor	0.1312
Rwork	0.130
R-free	0.14980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.007
RMSD bond angle	1.035
Data reduction software	XDS (v Mar 15, 2019)
Data scaling software	XDS (v Mar 15, 2019)
Phasing software	PHASER (1.13_2998)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.670	1.234
High resolution limit [Å]	1.190	1.191
Rmerge	0.060	0.707
Rmeas	0.062	0.745
Rpim	0.017	0.233
Number of reflections	106493	10446
<I/σ(I)>	23.41	3.81
Completeness [%]	99.8	98.58
Redundancy	13.4	10.3
CC(1/2)	0.999	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.5 M Ammonium sulfate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6 and 1.0 M Lithium sulfate monohydrate