4XMB

Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide bound to human Keap1 Kelch domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-12-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.547
Spacegroup name	P 1 21 1
Unit cell lengths	38.470, 51.521, 67.238
Unit cell angles	90.00, 101.27, 90.00

Refinement procedure

Resolution	27.771 - 2.428
R-factor	0.1765
Rwork	0.171
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4in4
RMSD bond length	0.002
RMSD bond angle	0.656
Data scaling software	HKL-2000
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall
Low resolution limit [Å]	32.971
High resolution limit [Å]	2.428
Number of reflections	9899
<I/σ(I)>	6
Completeness [%]	95.0
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.2 M potassium chloride, 20% w/v PEG3350