6ZF1

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)	0.980202
Spacegroup name	P 61
Unit cell lengths	103.430, 103.430, 55.613
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.550 - 1.740
R-factor	0.1662
Rwork	0.165
R-free	0.18420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.009
RMSD bond angle	1.008
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]	19.550	1.804
High resolution limit [Å]	1.740	1.740
Rmerge	0.075	0.536
Rmeas	0.081	0.579
Rpim	0.029	0.215
Number of reflections	34692	3343
<I/σ(I)>	14.99	3.35
Completeness [%]	99.5	95.95
Redundancy	7.5	7.1
CC(1/2)	0.998	0.934

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