6ZEX

Keap1 kelch domain bound to a small molecule fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 61
Unit cell lengths	104.094, 104.094, 54.835
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.070 - 1.980
R-factor	0.1971
Rwork	0.195
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.012
RMSD bond angle	1.039
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]	34.070	2.051
High resolution limit [Å]	1.980	1.980
Rmerge	0.111	1.579
Rmeas	0.115	1.685
Rpim	0.031	0.578
Number of reflections	23735	2360
<I/σ(I)>	15.06	1.17
Completeness [%]	99.8	99.37
Redundancy	13.8	8.3
CC(1/2)	0.999	0.506

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