6FFM

Crystal Structure of Human KEAP1 BTB Domain in Complex with isoxazoline-based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91814
Spacegroup name	P 65 2 2
Unit cell lengths	42.491, 42.491, 265.213
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.202 - 2.200
R-factor	0.2568
Rwork	0.253
R-free	0.29290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cxi
RMSD bond length	0.002
RMSD bond angle	0.398
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.202	2.279
High resolution limit [Å]	2.200	2.200
Rmeas	0.149	3.161
Number of reflections	7968	752
<I/σ(I)>	9.33	0.57
Completeness [%]	98.7	99.08
Redundancy	5.9	6.4
CC(1/2)	1.000	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25-28 % PEG 4000, 0.1 M Tris-HCl pH 8.0 and 0.2 M lithium sulfate