5TZX

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-chloro-4-fluorophenyl)carbonyl]-3,3-difluoro-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	55.669, 72.703, 90.360
Unit cell angles	109.28, 90.96, 90.97

Refinement procedure

Resolution	64.958 - 1.900
R-factor	0.2503
Rwork	0.247
R-free	0.30650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.882
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1-2155_1692: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.960	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.079	0.549
Number of reflections	102462
<I/σ(I)>	6.2
Completeness [%]	97.3	96.2
Redundancy	2	2

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