5SHR

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(c(nc(n1)c2ccccc2)N(C)Cc4nn3c(cnc(c3n4)C)C)C, micromolar IC50=1.47052

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.115, 135.115, 234.836
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.460 - 1.980
R-factor	0.1844
Rwork	0.182
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	1.897
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.460	43.460	2.030
High resolution limit [Å]	1.980	8.850	1.980
Rmerge	0.073	0.017	1.334
Rmeas	0.081	0.019	1.485
Total number of observations	569024
Number of reflections	111088	1242	8159
<I/σ(I)>	15.28	67.42	1.18
Completeness [%]	99.8	99.2	99.8
Redundancy	5.122	5.171	5.215
CC(1/2)	0.999	1.000	0.468

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	5-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2