5C2E

PDE10 complexed with6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-2-[2-(2-pyridyl)ethoxy]pyrimidin-4-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-08
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	50.500, 81.350, 158.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.960 - 2.100
R-factor	0.2505
Rwork	0.249
R-free	0.28010
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2oun
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.076	0.044	0.467
Total number of observations	176601
Number of reflections	38492
<I/σ(I)>	12.4
Completeness [%]	97.9	90.2	99.8
Redundancy	4.6	4.8	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100mM HEPES pH 7.0, 20% PEG3350, 200mM MgCl2, and 10mM 2-Mercaptoethanol