5WHO

Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-oxo-4H-1-benzopyran-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	I 1 2 1
Unit cell lengths	78.460, 69.090, 143.206
Unit cell angles	90.00, 91.11, 90.00

Refinement procedure

Resolution	51.848 - 2.230
R-factor	0.198
Rwork	0.196
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfl
RMSD bond length	0.007
RMSD bond angle	0.961
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.850	2.310
High resolution limit [Å]	2.230	2.230
Rmerge	0.039	0.279
Number of reflections	37484	3718
<I/σ(I)>	12.62	2.85
Completeness [%]	96.5	89.38
Redundancy	2	1.9
CC(1/2)	0.998	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	1.2 - 1.5 M Ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5