5UOY

Crystal structure of human PDE1B catalytic domain in complex with inhibitor 16j (6-(4-Methoxybenzyl)-9-((tetrahydro-2H-pyran-4-yl)methyl)-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	87.507, 87.507, 134.714
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.877 - 1.820
R-factor	0.1906
Rwork	0.189
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1taz
RMSD bond length	0.008
RMSD bond angle	1.014
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.880	1.870
High resolution limit [Å]	1.820	1.820
Rmerge	0.071	1.932
Rmeas	0.075	2.043
Rpim	0.023	0.651
Number of reflections	47503	3451
<I/σ(I)>	14.1	1.3
Completeness [%]	99.8	99.9
Redundancy	10.4	9.7
CC(1/2)	0.999	0.489

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	3.1 M NaCl, 0.1 M HEPES pH 6.9