8WKG

Rational Design of Highly Selective PDE5 inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-08
Detector	RIGAKU HyPix-3000
Wavelength(s)	1.54056
Spacegroup name	P 31 2 1
Unit cell lengths	74.090, 74.090, 131.084
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.270 - 2.400
Rwork	0.186
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.270	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	16888	1734
<I/σ(I)>	21.4
Completeness [%]	99.9	100
Redundancy	9
CC(1/2)	0.999	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M magnesium sulfate, 0.1 M sodium cacodylate, pH 6.5, 17% PEG3350