6C7D

Crystal structure of human phosphodiesterase 2A with N-(1-adamantyl)-1-(2-chlorophenyl)-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	55.914, 73.703, 91.108
Unit cell angles	109.56, 91.24, 91.03

Refinement procedure

Resolution	65.837 - 1.790
R-factor	0.189
Rwork	0.187
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.014
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]	65.840	65.840	1.840
High resolution limit [Å]	1.790	8.010	1.790
Rmerge	0.063	0.027	0.760
Rmeas	0.090	0.038	1.075
Rpim	0.063	0.027	0.760
Total number of observations	235690
Number of reflections	121726	1381	8900
<I/σ(I)>	8.6
Completeness [%]	94.3	96	93.8
Redundancy	1.9	1.8	2
CC(1/2)	0.996	0.996	0.497

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