9VD2

Crystal Structure of kelch domain of human KEAP1 in complex with CH7286675

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2024-03-18
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.020000
Spacegroup name	C 1 2 1
Unit cell lengths	126.642, 76.410, 48.222
Unit cell angles	90.00, 105.44, 90.00

Refinement procedure

Resolution	32.990 - 1.699
R-factor	0.1867
Rwork	0.185
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.040
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.768	64.768	1.819
High resolution limit [Å]	1.699	5.066	1.699
Rmerge	0.199	0.065	1.502
Rmeas	0.215	0.071	1.625
Rpim	0.081	0.027	0.618
Total number of observations	268917	13910	13047
Number of reflections	38151	1908	1908
<I/σ(I)>	7.72	22.62	1.43
Completeness [%]	93.0	100	51.9
Completeness (spherical) [%]	78.1	100.0	21.2
Completeness (ellipsoidal) [%]	93.0	100.0	51.9
Redundancy	7.05	7.29	6.84
CC(1/2)	0.990	0.959	0.555
Anomalous completeness (spherical)	77.7	99.9	21.3
Anomalous completeness	92.6	99.9	51.9
Anomalous redundancy	3.6	3.8	3.4
CC(ano)	-0.061	-0.197	-0.001
|DANO|/σ(DANO)	0.7	0.8	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.048 Å	0.734, 0.734, 0.734
1.708 Å	0.000, 0.000, 0.000
1.668 Å	-0.679, -0.679, -0.679
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	3.14M Ammonium acetate, 17.6% v/v Dimethyl sulfoxide, 0.1M Tris (pH 8.5)