5SJP

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCC1)C(=O)c2c(n(nc2)C)C(=O)Nc3cc(nc(c3)C)NC(NC(OCC)=O)=S, micromolar IC50=0.402697

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	2011-12-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.999910
Spacegroup name	H 3
Unit cell lengths	135.300, 135.300, 234.703
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.520 - 2.250
R-factor	0.1763
Rwork	0.173
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.820
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]	43.520	43.520	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.072	0.015	1.334
Rmeas	0.082	0.017	1.532
Total number of observations	330640
Number of reflections	75744	835	5521
<I/σ(I)>	14.57	69.61	1.07
Completeness [%]	99.6	98.6	98.9
Redundancy	4.365	4.477	4.138
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