5TZA

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A WITH 3-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl-1-[(naphthalene-2-yl)carbonyl]piperidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97741
Spacegroup name	P 1
Unit cell lengths	55.799, 73.444, 91.614
Unit cell angles	109.36, 91.17, 91.14

Refinement procedure

Resolution	55.765 - 1.700
R-factor	0.1662
Rwork	0.165
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.084
Data scaling software	XSCALE
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (phenix.refine: 1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.770	1.420
High resolution limit [Å]	1.380	1.380
Rmerge	0.044	1.056
Number of reflections	142086
<I/σ(I)>	10.8
Completeness [%]	61.6	3
Redundancy	2.6	2.1

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