5U00

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 3,3-difluoro-1-[(4-fluoro-3-iodophenyl)carbonyl]-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine

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	2016-09-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	55.986, 73.249, 91.206
Unit cell angles	109.38, 90.79, 91.10

Refinement procedure

Resolution	65.526 - 1.410
R-factor	0.2006
Rwork	0.199
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.801
Data scaling software	XSCALE
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX ((1.10.1-2155_1692: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.530	1.360
High resolution limit [Å]	1.330	1.330
Rmerge	0.043	0.675
Number of reflections	245605
<I/σ(I)>	5.7
Completeness [%]	86.3	41.7
Redundancy	1.7	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	293	17-19% PEG3350, 0.2M MgCl2, 0.1M Tris, pH 8.4