6IWI

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	2018-05-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 31 2 1
Unit cell lengths	74.748, 74.748, 132.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.393 - 2.155
R-factor	0.1874
Rwork	0.185
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.435
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.130	0.060	2.303
Rmeas	0.134	0.062	2.371
Rpim	0.031	0.015	0.560
Total number of observations	449327
Number of reflections	23729	1308	1200
<I/σ(I)>	6.9
Completeness [%]	100.0	99.5	99.9
Redundancy	18.9	17.4	17.5
CC(1/2)		0.998	0.754

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