6ZEZ

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	2018-10-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0723
Spacegroup name	P 61
Unit cell lengths	103.684, 103.684, 55.029
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.900 - 2.550
R-factor	0.2124
Rwork	0.210
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.002
RMSD bond angle	0.548
Data reduction software	XDS (v Jan 26, 2018)
Data scaling software	XDS (v Jan 26, 2018)
Phasing software	PHASER (1.13-2998)
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.900	2.641
High resolution limit [Å]	2.550	2.550
Rmerge	0.187	1.968
Rmeas	0.206	2.180
Rpim	0.086	0.928
Number of reflections	21574	2159
<I/σ(I)>	6.74	0.69
Completeness [%]	99.9	99.08
Redundancy	5.7	5.4
CC(1/2)	0.993	0.389

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