4N1B

STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96861
Spacegroup name	P 21 2 21
Unit cell lengths	76.180, 127.130, 131.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.670 - 2.550
R-factor	0.24573
Rwork	0.244
R-free	0.28692
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.069
Data reduction software	XDS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.680
High resolution limit [Å]	2.550	2.550
Number of reflections	42242
Completeness [%]	99.9	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	1 UL OF PROTEIN AT 12 MG/ML IN 20 MM TRIS-HCL PH 7.5, 5 MM DTT, 5 MM COMPOUND 1 + 2 UL OF 2.15 M SODIUM ACETATE , VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 296K