6C7J

Crystal structure of human phosphodiesterase 2A with 1-(5-tert-butoxy-2-chloro-phenyl)-N-isobutyl-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

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	2016-04-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97741
Spacegroup name	P 1
Unit cell lengths	55.930, 73.450, 91.030
Unit cell angles	109.12, 91.25, 91.56

Refinement procedure

Resolution	55.880 - 1.850
R-factor	0.1787
Rwork	0.176
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.050
Data reduction software	DIALS
Data scaling software	Aimless (0.5.23)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.880	55.880	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.070	0.014	0.821
Rmeas	0.099	0.020	1.161
Rpim	0.070	0.014	0.821
Total number of observations	218706
Number of reflections	111170	1237	8126
<I/σ(I)>	10.2
Completeness [%]	95.2	95	94.2
Redundancy	2	2	2
CC(1/2)	0.996	0.999	0.491

Crystallization Conditions

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