8WKG

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

Experimental procedure

実験手法	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
格子定数 [Å]	74.090, 74.090, 131.084
格子定数 [度]	90.00, 90.00, 120.00

精密化法

分解能	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: ???))

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	24.270	2.490
分解能 [Å] (高)	2.400	2.400
独立反射数	16888	1734
<I/σ(I)>	21.4
完全性 [%]	99.9	100
冗長性	9
CC(1/2)	0.999	0.799

結晶化条件

結晶ID	方法	pH	温度	溶液条件
1	VAPOR DIFFUSION, HANGING DROP		298	0.2 M magnesium sulfate, 0.1 M sodium cacodylate, pH 6.5, 17% PEG3350