7OFC

Keap1 kelch domain bound to a small molecule fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	P 61
Unit cell lengths	103.161, 103.161, 55.581
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.580 - 1.970
R-factor	0.1921
Rwork	0.191
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.007
RMSD bond angle	0.785
Data reduction software	XDS (v Jan 26, 2018)
Data scaling software	Aimless (0.7.3)
Phasing software	PHENIX (1.13_2998)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.580	2.038
High resolution limit [Å]	1.967	1.967
Rmerge	0.103	1.080
Rmeas	0.107	1.119
Rpim	0.028	0.294
Number of reflections	24108	2375
<I/σ(I)>	15.28	2.25
Completeness [%]	100.0
Redundancy	14.1
CC(1/2)	0.999	0.853

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