6KDX

Crystal structure of PDE10A in complex with a triazolopyrimidine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	95
Detector technology	CCD
Collection date	2012-06-13
Detector	ADSC QUANTUM 270
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	50.417, 81.440, 159.976
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.660 - 2.440
R-factor	0.2444
Rwork	0.241
R-free	0.30090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oup
RMSD bond length	0.014
RMSD bond angle	1.823
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.480
High resolution limit [Å]	2.440	6.620	2.440
Rmerge	0.073	0.057	0.401
Total number of observations	125343
Number of reflections	23193	1144	1138
<I/σ(I)>	15.2
Completeness [%]	91.2	80.4	91.4
Redundancy	5.4	4.9	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	50mM Bis-tris propane pH6.0, 50mM Magnesium sulfate, 15% PEG 3350