6C7F

Crystal structure of human phosphodiesterase 2A with 1-(2-chloro-5-isobutoxy-phenyl)-N,4-dimethyl-[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	C 1 2 1
Unit cell lengths	167.248, 73.004, 91.953
Unit cell angles	90.00, 110.33, 90.00

Refinement procedure

Resolution	71.730 - 1.820
R-factor	0.1977
Rwork	0.195
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.023
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]	71.730	71.730	1.870
High resolution limit [Å]	1.820	8.140	1.820
Rmerge	0.087	0.019	1.189
Rmeas	0.103	0.022	1.411
Rpim	0.054	0.011	0.749
Total number of observations	324430
Number of reflections	92617	1089	6876
<I/σ(I)>	8.7
Completeness [%]	99.5	98.6	99.6
Redundancy	3.5	3.5	3.4
CC(1/2)	0.998	0.999	0.615

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