5DAD

Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64014

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 31 1 2
Unit cell lengths	43.220, 43.220, 135.171
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.060 - 2.610
R-factor	0.2056
Rwork	0.204
R-free	0.24480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5daf
RMSD bond length	0.005
RMSD bond angle	0.958
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	135.171	135.171	2.614
High resolution limit [Å]	2.605	12.091	2.605
Rmerge	0.043	0.030	0.462
Total number of observations	44180	415	411
Number of reflections	4678
<I/σ(I)>	32		5.5
Completeness [%]	100.0	100	100
Redundancy	9.4	6.8	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Potassium Thiocyanate, 30% w/v PEG MME 2000