6KDZ

Crystal structure of PDE10A in complex with a triazolopyrimidine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2012-09-12
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.218, 81.044, 162.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.970 - 3.100
R-factor	0.256
Rwork	0.253
R-free	0.32520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oun
RMSD bond length	0.009
RMSD bond angle	1.540
Data reduction software	CrystalClear
Data scaling software	d*TREK (9.4SSI)
Phasing software	AMoRE
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.970	47.950	3.210
High resolution limit [Å]	3.100	6.670	3.100
Rmerge	0.141	0.041	0.509
Rmeas	0.141
Total number of observations		3669	3173
Number of reflections	11416	1254	1043
<I/σ(I)>	5.4	15.8	1.8
Completeness [%]	90.6	91.2	85.4
Redundancy	2.91	2.74	3.04

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