6ZEY

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	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9772
Spacegroup name	P 61
Unit cell lengths	104.030, 104.030, 55.992
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.010 - 1.801
R-factor	0.1676
Rwork	0.167
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.005
RMSD bond angle	0.837
Data reduction software	XDS (v Jan 26, 2018)
Data scaling software	autoPROC (1.1.7)
Phasing software	PHASER (1.13-2998)
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.010	1.865
High resolution limit [Å]	1.801	1.801
Rmerge	0.061	0.681
Rmeas	0.064	0.713
Rpim	0.019	0.208
Number of reflections	32103	3185
<I/σ(I)>	21.85	2.69
Completeness [%]	100.0	99.97
Redundancy	11.4	11.6
CC(1/2)	1.000	0.896

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