7OF9

Keap1 kelch domain bound to a small molecule fragment

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	2018-08-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9772
Spacegroup name	P 61
Unit cell lengths	104.340, 104.340, 56.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.170 - 1.800
R-factor	0.2024
Rwork	0.201
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.004
RMSD bond angle	0.695
Data reduction software	DIALS (1.9.3)
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (1.13_2998)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.170	1.864
High resolution limit [Å]	1.799	1.799
Rmerge	0.124	0.856
Rmeas	0.129	0.898
Rpim	0.035	0.267
Number of reflections	32391	3207
<I/σ(I)>	10.87	2.22
Completeness [%]	99.5	99.72
Redundancy	13.5	11.1
CC(1/2)	0.998	0.597

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