4IQK

Crystal structure of cpd 16 bound to Keap1 Kelch domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-12
Detector	RAYONIX MX225HE
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	125.856, 75.638, 48.341
Unit cell angles	90.00, 106.09, 90.00

Refinement procedure

Resolution	19.420 - 1.970
R-factor	0.1546
Rwork	0.153
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.770
Data scaling software	SCALA (3.2.5)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.913	19.913	2.080
High resolution limit [Å]	1.970	6.230	1.970
Rmerge	0.141	0.068	0.841
Total number of observations		3268	16777
Number of reflections	30805
<I/σ(I)>	6.1	8.8	0.7
Completeness [%]	99.8	92.6	100
Redundancy	3.8	3.5	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298	3.5M Na Formate, pH 7.0, VAPOR DIFFUSION, temperature 298K