4IA0

Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-10
Detector	ADSC Quantum Q315r
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	74.430, 74.430, 131.260
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.201 - 2.170
R-factor	0.2154
Rwork	0.214
R-free	0.25270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.097
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.201		2.230
High resolution limit [Å]	2.170	9.700	2.170
Rmerge	0.048	0.015	0.339
Rmeas		0.018	0.382
Number of reflections	22836	276	1663
<I/σ(I)>	22.36	58.25	4.54
Completeness [%]	99.7	89	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	19-20%(w/v) PEG 3350, 200mM MgSO4, 100mM Tris-HCl, pH 7.5, vapor diffusion, hanging drop, temperature 293K