6L6E

Human PDE5 catalytic core in complex with avanafil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	110
Detector technology	CCD
Collection date	2016-05-17
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	P 43 21 2
Unit cell lengths	75.837, 75.837, 160.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.570 - 1.920
Rwork	0.197
R-free	0.20740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h40
RMSD bond length	0.009
RMSD bond angle	0.788
Data scaling software	HKL-2000
Phasing software	PHENIX (1.17_3644)
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.960
High resolution limit [Å]	1.920	1.920
Rmeas	0.069	0.526
Rpim	0.027	0.204
Number of reflections	36777	2399
<I/σ(I)>	23.36	3.864
Completeness [%]	99.9	100
Redundancy	6.3	6.5
CC(1/2)		0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2M MgSO4, 0.1M Na cacodylate pH 6.8, 18 % PEG 3350