5B25

Crystal structure of human PDE1B with inhibitor 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976486
Spacegroup name	P 43 21 2
Unit cell lengths	102.875, 102.875, 294.848
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.900
R-factor	0.1732
Rwork	0.172
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1taz
RMSD bond length	0.010
RMSD bond angle	1.360
Data reduction software	PDB_EXTRACT (3.15)
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.102	0.030	0.948
Total number of observations	723862
Number of reflections	125166
<I/σ(I)>	7.9
Completeness [%]	100.0	99.8	100
Redundancy	5.8	5.5	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	1.75 M ammonium sulfate, 0.1 M Tris-HCl