8IVG

Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	P 61
Unit cell lengths	103.149, 103.149, 55.004
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.840 - 1.800
R-factor	0.1583
Rwork	0.157
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.653
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.840	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.047	0.310
Number of reflections	30486	2053
<I/σ(I)>	12.1	2.5
Completeness [%]	98.1
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	278	6-10 mg/mL and crystallized with the solution with 0.1M Na acetate (pH5.0) and 1.5M di-ammonium sulfate or the solution with 0.1M Na acetate (pH5.0), 1.5M di-ammonium, and 0.1- 0.15M NaCl