6ZF3

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 P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979126
Spacegroup name	P 61
Unit cell lengths	103.153, 103.153, 55.287
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.010 - 1.280
R-factor	0.1437
Rwork	0.143
R-free	0.16320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.008
RMSD bond angle	0.984
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]	47.010	1.327
High resolution limit [Å]	1.280	1.281
Rmerge	0.060	0.723
Rmeas	0.062	0.754
Rpim	0.016	0.213
Number of reflections	85955	8483
<I/σ(I)>	17.14	3.8
Completeness [%]	99.8	98.86
Redundancy	13.8	12.4
CC(1/2)	0.999	0.936

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