6C7I

Crystal structure of human phosphodiesterase 2A with 1-(2-chloro-5-methoxy-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	55.902, 72.682, 90.816
Unit cell angles	109.33, 91.13, 91.06

Refinement procedure

Resolution	47.395 - 1.713
R-factor	0.1719
Rwork	0.171
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.011
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.770
High resolution limit [Å]	1.710	3.680	1.710
Rmerge	0.043	0.027	0.376
Rmeas	0.061	0.038	0.532
Rpim	0.043	0.027	0.376
Number of reflections	140601	14280	13824
<I/σ(I)>	11.5
Completeness [%]	97.1	98.6	95.6
Redundancy	1.9	1.9	1.9
CC(1/2)		0.996	0.782

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