6ZF5

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)	0.976245
Spacegroup name	P 61
Unit cell lengths	103.189, 103.189, 54.917
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.590 - 1.290
R-factor	0.1499
Rwork	0.149
R-free	0.17170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.008
RMSD bond angle	1.014
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]	51.590	1.341
High resolution limit [Å]	1.290	1.295
Rmerge	0.047	0.692
Rmeas	0.048	0.726
Rpim	0.011	0.214
Number of reflections	82576	7943
<I/σ(I)>	29.81	2.71
Completeness [%]	99.6	96.37
Redundancy	18.9	11.1
CC(1/2)	1.000	0.913

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