5WHL

Kelch domain of human Keap1 bound to inhibitory small molecule fragment: hydroxyphenyl propionic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	160.849, 68.306, 77.406
Unit cell angles	90.00, 117.68, 90.00

Refinement procedure

Resolution	71.218 - 2.500
R-factor	0.234
Rwork	0.230
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfl
RMSD bond length	0.008
RMSD bond angle	1.066
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.220	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.152	1.050
Number of reflections	25927	2545
<I/σ(I)>	11.6	1.27
Completeness [%]	99.6	99.69
Redundancy	3.8	3.8
CC(1/2)	0.986	0.482

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