8W4S

Crystal structure of PDE5A in complex with CVT-313

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9790
Spacegroup name	P 31 2 1
Unit cell lengths	74.335, 74.335, 131.822
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.054 - 1.848
R-factor	0.2104
Rwork	0.209
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.220
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.848	5.020	1.850
Rmerge		0.050	5.027
Rmeas		0.052	5.271
Rpim		0.012	1.556
Number of reflections	36859	2018	1817
<I/σ(I)>	5.3
Completeness [%]	100.0	100	99.8
Redundancy	18.1	17.4	11.2
CC(1/2)	1.000	0.999	0.329

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M Tris-HCl, 0.2 M MgSO4, 20% PEG 3350