5U7K

PDE2 catalytic domain complexed with inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-08-13
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	55.866, 73.508, 91.494
Unit cell angles	109.38, 91.23, 90.67

Refinement procedure

Resolution	36.000 - 2.060
R-factor	0.1953
Rwork	0.192
R-free	0.25470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3itu
RMSD bond length	0.013
RMSD bond angle	1.514
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.049	0.023	0.298
Total number of observations	158012
Number of reflections	81915
<I/σ(I)>	9.1
Completeness [%]	96.8	98.3	91
Redundancy	1.9	1.9	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	25% PEG 3350, 0.1 M Tris, pH 8.5, and 0.2 M MgCl2