5TZZ

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-bromo-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	55.749, 73.119, 91.043
Unit cell angles	109.30, 90.91, 91.15

Refinement procedure

Resolution	55.722 - 1.600
R-factor	0.1963
Rwork	0.195
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.812
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX ((1.10.1-2155_1692: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.722	1.550
High resolution limit [Å]	1.510	1.510
Rmerge	0.044	0.488
Number of reflections	170348
<I/σ(I)>	11.2
Completeness [%]	88.7	47.4
Redundancy	1.9	1.9

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