6ZF4

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 EIGER X 16M
Wavelength(s)	0.979126
Spacegroup name	P 61
Unit cell lengths	103.188, 103.188, 54.936
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.800 - 1.210
R-factor	0.1435
Rwork	0.143
R-free	0.16230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.009
RMSD bond angle	1.109
Data reduction software	XDS (v Mar 15, 2019)
Data scaling software	autoPROC (1.0.5)
Phasing software	PHASER (1.13-2998)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	1.254
High resolution limit [Å]	1.210	1.211
Rmerge	0.047	0.898
Rmeas	0.049	0.931
Rpim	0.013	0.243
Number of reflections	100265	9898
<I/σ(I)>	25.83	2.5
Completeness [%]	99.0	97.85
Redundancy	14	14.1
CC(1/2)	0.999	0.888

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