8W4T

Crystal structure of PDE5A in complex with a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	74.776, 74.776, 131.889
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.524 - 2.199
R-factor	0.2224
Rwork	0.220
R-free	0.26840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.428
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	2.240
High resolution limit [Å]	2.199	5.970	2.200
Rmerge	0.109	0.042	2.549
Rmeas	0.112	0.043	2.638
Rpim	0.026	0.011	0.672
Number of reflections	22346	1237	1072
<I/σ(I)>	9.1
Completeness [%]	100.0	99.4	100
Redundancy	19	17.7	14.7
CC(1/2)	0.990	0.998	0.712

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