5U7D

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	2006-06-19
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	167.256, 74.369, 91.641
Unit cell angles	90.00, 110.33, 90.00

Refinement procedure

Resolution	38.920 - 1.750
R-factor	0.169
Rwork	0.168
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3itu
RMSD bond length	0.010
RMSD bond angle	0.880
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.075	0.047	0.410
Total number of observations	385345
Number of reflections	106728
<I/σ(I)>	9.5
Completeness [%]	99.8	99.5	99.5
Redundancy	3.6	3.7	3.2

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