6ZF6

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	2019-09-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976246
Spacegroup name	P 61
Unit cell lengths	103.037, 103.037, 54.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.490 - 1.380
R-factor	0.1482
Rwork	0.147
R-free	0.16890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.008
RMSD bond angle	1.040
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]	37.490	1.428
High resolution limit [Å]	1.378	1.378
Rmerge	0.053	0.831
Rmeas	0.056	0.875
Rpim	0.017	0.274
Number of reflections	134008	13453
<I/σ(I)>	20.97	2.03
Completeness [%]	100.0	99.99
Redundancy	10.3	10.2
CC(1/2)	1.000	0.829

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