5TZH

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 3,3-difluoro-1-[(4-fluorophenyl)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 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97741
Spacegroup name	P 1
Unit cell lengths	55.838, 72.841, 90.706
Unit cell angles	109.15, 90.93, 91.18

Refinement procedure

Resolution	68.783 - 1.600
R-factor	0.2162
Rwork	0.214
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.819
Data scaling software	XSCALE (0.5.27)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX ((1.10.1-2155_1692: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.783	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.045	0.623
Number of reflections	170240
<I/σ(I)>	9.1
Completeness [%]	95.6	84
Redundancy	1.9	1.9
CC(1/2)	0.997	0.626

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