2H42

Crystal structure of PDE5 in complex with sildenafil

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	2003-11-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 62 2 2
Unit cell lengths	164.575, 164.575, 193.127
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.300
Rwork	0.210
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rkp
RMSD bond length	0.006
RMSD bond angle	1.170
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.117	0.580
Number of reflections	68786
<I/σ(I)>	6.7	4.8
Completeness [%]	99.9	100
Redundancy	16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	1 mM sildenafil mixed with 15 mg/mL PDE5A1 overnight, crystallized against a well buffer of 1.0 M sodium citrate, 2.5% ethanol, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K