5SGD

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(c(c(COC)cn1)C(=O)Nc3cc2nc(nn2cc3)c4ccccc4)C, micromolar IC50=0.01444

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	2011-12-08
Detector	PSI PILATUS 6M
Wavelength(s)	0.999910
Spacegroup name	H 3
Unit cell lengths	135.391, 135.391, 236.173
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.560 - 2.540
R-factor	0.1711
Rwork	0.167
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	2.181
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.560	43.560	2.610
High resolution limit [Å]	2.540	11.360	2.540
Rmerge	0.086	0.019	1.269
Rmeas	0.096	0.021	1.407
Total number of observations	275800
Number of reflections	53206	588	3942
<I/σ(I)>	13.99	60.71	1.27
Completeness [%]	99.9	98.3	100
Redundancy	5.184	5.425	5.358
CC(1/2)	0.999	1.000	0.528

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