4G2W

Crystal structure of PDE5A in complex with its inhibitor

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	2012-03-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 31 2 1
Unit cell lengths	74.280, 74.280, 131.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.060 - 2.280
R-factor	0.1896
Rwork	0.189
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3shz
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.063		2.340
High resolution limit [Å]	2.280	10.200	2.280
Rmerge	0.053	0.020	0.451
Rmeas		0.024	0.526
Number of reflections	37132	413	2744
<I/σ(I)>	18.23	53.62	3.2
Completeness [%]	99.9	97.9	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.2M MgSO4, 100mM Tris HCl, 20% PEG 3350, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K