9M24

Crystal Structure of kelch domain of human KEAP1 in complex with CH7450924

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	2022-05-31
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.048
Spacegroup name	C 1 2 1
Unit cell lengths	126.112, 76.582, 48.269
Unit cell angles	90.00, 105.39, 90.00

Refinement procedure

Resolution	22.960 - 1.570
R-factor	0.1812
Rwork	0.180
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.800	64.800	1.690
High resolution limit [Å]	1.570	4.674	1.570
Rmerge	0.121	0.043	1.182
Rmeas	0.131	0.047	1.290
Rpim	0.051	0.018	0.510
Total number of observations	318096	16077	14514
Number of reflections	48201	2409	2411
<I/σ(I)>	10.17	32.12	1.42
Completeness [%]	92.8	99.8	51.6
Completeness (spherical) [%]	78.1	99.8	19.9
Completeness (ellipsoidal) [%]	92.8	99.8	51.6
Redundancy	6.6	6.67	6.02
CC(1/2)	0.998	0.999	0.595
Anomalous completeness (spherical)	77.2	98.8	18.2
Anomalous completeness	91.9	98.8	47.1
Anomalous redundancy	3.4	3.5	3.2
CC(ano)	-0.031	-0.079	-0.010
|DANO|/σ(DANO)	0.8	0.8	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.858 Å	0.770, 0.770, 0.770
1.595 Å	0.000, 0.000, 0.000
1.552 Å	-0.638, -0.638, -0.638
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	8.5	277.15	3.29Mol/l Ammonium Acetate, 0.1M Tris (pH 8.5), 24.18% Dimethyl sulfoxide