5UP0

Crystal structure of human PDE1B catalytic domain in complex with inhibitor 3 (6-(4-chlorobenzyl)-8,9,10,11-tetrahydrobenzo[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	87.381, 87.381, 135.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.788 - 2.040
R-factor	0.1985
Rwork	0.197
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1taz
RMSD bond length	0.008
RMSD bond angle	1.061
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]	61.790	2.090
High resolution limit [Å]	2.040	2.040
Rmerge	0.073	1.626
Rmeas	0.077	1.710
Rpim	0.024	0.525
Number of reflections	34119	2482
<I/σ(I)>	14.2	1.6
Completeness [%]	100.0	100
Redundancy	10.3	10.5
CC(1/2)	0.999	0.653

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