3B2R

Crystal Structure of PDE5A1 catalytic domain in complex with Vardenafil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-14
Detector	ADSC QUANTUM 315
Wavelength(s)	1.08
Spacegroup name	P 21 21 21
Unit cell lengths	68.922, 87.822, 138.472
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.070
Rwork	0.216
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IBMX
RMSD bond length	0.006
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.140
High resolution limit [Å]	2.070	2.070
Rmerge	0.051	0.280
Number of reflections	47379
<I/σ(I)>	12	3.6
Completeness [%]	91.1	48.2
Redundancy	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	12% PEG3350, 15% glycerol, 0.1 M sodium acetate pH 4.6 , VAPOR DIFFUSION, HANGING DROP, temperature 298K