5TZC

Crystal Structure of human PDE2a in complex with (5S)-1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine

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	2013-07-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9761
Spacegroup name	P 1
Unit cell lengths	55.850, 73.437, 91.322
Unit cell angles	109.60, 90.90, 91.24

Refinement procedure

Resolution	46.810 - 2.360
R-factor	0.2025
Rwork	0.201
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.476
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.105	0.039	0.397
Rmeas	0.144
Rpim	0.098
Total number of observations	116391
Number of reflections	55551
<I/σ(I)>	6.1
Completeness [%]	98.5	99.5	97.6
Redundancy	2.1	2.1	2.1
CC(1/2)		0.997	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	293	17-19% PEG3350, 0.2M MgCl2, 0.1M Tris, pH 8.4