6C7G

Crystal structure of human phosphodiesterase 2A with N-(1-adamantyl)-1-(2-chloro-5-isobutoxy-phenyl)-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 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00000
Spacegroup name	P 1
Unit cell lengths	56.141, 73.992, 91.743
Unit cell angles	109.48, 91.49, 91.04

Refinement procedure

Resolution	66.130 - 1.680
R-factor	0.199
Rwork	0.197
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.030
Data reduction software	DIALS
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.130	66.130	1.720
High resolution limit [Å]	1.680	7.510	1.680
Rmerge	0.171	0.143	0.604
Rmeas	0.235	0.199	0.827
Rpim	0.161	0.138	0.562
Total number of observations	260972
Number of reflections	146602	1750	10776
<I/σ(I)>	2.9
Completeness [%]	92.4	98.6	91.2
Redundancy	1.8	2.1	1.9
CC(1/2)	0.897	0.879	0.544

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