5U7L

PDE2 catalytic domain complexed with inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	168.021, 73.922, 92.136
Unit cell angles	90.00, 109.51, 90.00

Refinement procedure

Resolution	43.000 - 2.380
R-factor	0.2122
Rwork	0.208
R-free	0.28130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3itu
RMSD bond length	0.014
RMSD bond angle	1.634
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.000	44.000	2.440
High resolution limit [Å]	2.380	6.510	2.380
Rmerge	0.097	0.036	0.362
Total number of observations	107997
Number of reflections	39566
<I/σ(I)>	10.1
Completeness [%]	93.2	97.1	71.4
Redundancy	2.7	3	1.5

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