9F2Q

Crystal structure of Keap1 kelch domain in complex with a tetrahydroisoquinoline-based small molecule inhibitor at 1.2A 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	2022-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 61
Unit cell lengths	103.136, 103.136, 55.206
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.660 - 1.200
R-factor	0.1251
Rwork	0.124
R-free	0.14300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.045
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]	46.960	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.067	0.743
Rmeas	0.071	0.835
Rpim	0.022	0.369
Total number of observations		25298
Number of reflections	104131	5001
<I/σ(I)>	15.6	2.3
Completeness [%]	99.9
Redundancy	9.5	5.1
CC(1/2)	0.999	0.713

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