7OF8

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	104.320, 104.320, 55.986
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.160 - 1.780
R-factor	0.1896
Rwork	0.188
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.015
RMSD bond angle	1.237
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]	38.160	1.843
High resolution limit [Å]	1.779	1.779
Rmerge	0.124	0.810
Rmeas	0.129	0.856
Rpim	0.035	0.271
Number of reflections	33483	3311
<I/σ(I)>	11.12	2.12
Completeness [%]	99.7	99.31
Redundancy	13.3	9.8
CC(1/2)	0.998	0.631

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