6F2U

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 ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9677
Spacegroup name	P 1
Unit cell lengths	41.046, 53.936, 76.714
Unit cell angles	102.12, 85.42, 103.69

Refinement procedure

Resolution	39.860 - 1.880
R-factor	0.199
Rwork	0.197
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ry0
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.910	1.980
High resolution limit [Å]	1.880	1.880
Rmerge	0.046
Number of reflections	46796
<I/σ(I)>	15.7
Completeness [%]	91.9
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	100mM MES pH 6.0, 25% PEG 8000