7P5N

Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54187
Spacegroup name	P 61
Unit cell lengths	103.315, 103.315, 56.142
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.040 - 1.890
R-factor	0.1718
Rwork	0.169
R-free	0.21590
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.362
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.040	1.900
High resolution limit [Å]	1.890	1.890
Rmerge	0.091	0.344
Number of reflections	25757	167
<I/σ(I)>	6.7
Completeness [%]	94.8
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.3M (NH4)2SO4 1M Li2SO4 0.1M pH=5.6 Na3 citrate/HCl