6ZF2

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 P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.980201
Spacegroup name	P 61
Unit cell lengths	104.044, 104.044, 53.770
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.170 - 2.200
R-factor	0.2085
Rwork	0.207
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.003
RMSD bond angle	0.667
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]	46.170	2.282
High resolution limit [Å]	2.200	2.203
Rmerge	0.056	0.451
Rmeas	0.070	0.560
Rpim	0.041	0.328
Number of reflections	15811	1624
<I/σ(I)>	11.82	2.1
Completeness [%]	92.7	95.75
Redundancy	2.6	2.6
CC(1/2)	0.996	0.861

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