5DAF

Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64063

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	2012-08-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 31 1 2
Unit cell lengths	42.449, 42.449, 134.044
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.680 - 2.370
R-factor	0.2035
Rwork	0.202
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.297
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]	134.044	134.044	2.377
High resolution limit [Å]	2.369	10.994	2.369
Rmerge	0.039	0.032	0.349
Total number of observations	55344	514	495
Number of reflections	5900
<I/σ(I)>	31.6		6
Completeness [%]	100.0	100	100
Redundancy	9.4	6.9	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M CHES, pH 9.5, 30% w/v PEG 3000