7OFB

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	2018-10-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0723
Spacegroup name	P 61
Unit cell lengths	103.364, 103.364, 55.485
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.160 - 2.400
R-factor	0.1927
Rwork	0.191
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.004
RMSD bond angle	0.737
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]	47.160	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.079	0.335
Rmeas	0.086	0.363
Rpim	0.033	0.139
Number of reflections	13361	1308
<I/σ(I)>	14.55	4.27
Completeness [%]	99.9	99.69
Redundancy	6.7	6.8
CC(1/2)	0.997	0.975

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