7OFD

Keap1 kelch domain bound to a small molecule fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976246
Spacegroup name	P 61
Unit cell lengths	103.013, 103.013, 55.031
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.510 - 1.250
R-factor	0.1509
Rwork	0.150
R-free	0.17110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.006
RMSD bond angle	1.016
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]	51.510	1.294
High resolution limit [Å]	1.249	1.249
Rmerge	0.061	0.598
Rmeas	0.062	0.637
Rpim	0.014	0.215
Number of reflections	91534	8560
<I/σ(I)>	24.73	2.45
Completeness [%]	99.2	93.34
Redundancy	18.2	8.6
CC(1/2)	1.000	0.875

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