9F2P

Crystal structure of Keap1 kelch domain in complex with a fluorenone-based small molecule inhibitor at 1.36A resolution

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 61
Unit cell lengths	103.119, 103.119, 55.266
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.650 - 1.360
R-factor	0.1437
Rwork	0.142
R-free	0.17450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.023
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.990	1.410
High resolution limit [Å]	1.360	1.360
Rmerge	0.088	2.650
Rmeas	0.090	2.725
Rpim	0.020	0.628
Total number of observations		128866
Number of reflections	71819	6994
<I/σ(I)>	16.6	1
Completeness [%]	99.8
Redundancy	20.3	18.4
CC(1/2)	0.999	0.639

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