6F78

Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 1
Unit cell lengths	47.203, 49.151, 83.386
Unit cell angles	73.97, 86.68, 69.80

Refinement procedure

Resolution	44.370 - 1.300
R-factor	0.1444
Rwork	0.143
R-free	0.16940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ry0
RMSD bond length	0.006
RMSD bond angle	0.966
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.110	1.370
High resolution limit [Å]	1.300	1.300
Rmerge	0.050
Rmeas	0.053
Number of reflections	156106
<I/σ(I)>	18.6
Completeness [%]	93.9
Redundancy	7.6
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	100mM MES pH 6.0, 25% PEG 8000