9HWU

Crystal structure of the Keap1 Kelch domain in complex with the small molecule UCAB#1004 at 1.40 Angstrom 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	2022-04-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 61
Unit cell lengths	102.997, 102.997, 54.641
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.600 - 1.400
R-factor	0.1633
Rwork	0.163
R-free	0.17450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.113
Data reduction software	XDS (20230630)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.590	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.151	2.340
Rmeas	0.155	2.399
Rpim	0.034	0.522
Total number of observations	1338757	66228
Number of reflections	64697	3263
<I/σ(I)>	11.2	1.4
Completeness [%]	99.2
Redundancy	20.7	20.3
CC(1/2)	0.998	0.721

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