5U7J

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	2006-04-06
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	55.866, 74.035, 92.411
Unit cell angles	109.66, 91.43, 90.92

Refinement procedure

Resolution	44.180 - 1.900
R-factor	0.1958
Rwork	0.194
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3itu
RMSD bond length	0.009
RMSD bond angle	0.910
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.960
High resolution limit [Å]	1.890	4.070	1.890
Rmerge	0.061	0.027	0.443
Total number of observations	210202
Number of reflections	106624
<I/σ(I)>	9.4
Completeness [%]	95.9	96.4	89.6
Redundancy	2	2	1.9

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