7OFA

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	2018-08-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9772
Spacegroup name	P 61
Unit cell lengths	103.505, 103.505, 55.746
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.750 - 2.220
R-factor	0.2106
Rwork	0.209
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fnu
RMSD bond length	0.002
RMSD bond angle	0.578
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]	51.750	2.300
High resolution limit [Å]	2.220	2.221
Rmerge	0.236	0.869
Rmeas	0.243	0.906
Rpim	0.060	0.246
Number of reflections	16965	1696
<I/σ(I)>	8.07	2.3
Completeness [%]	99.9	99
Redundancy	16.3	13.6
CC(1/2)	0.985	0.966

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