5SGM

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4(c(C(Nc2cc1nc(cn1cc2)c3ccc(cc3)F)=O)n(nc4)C)C(=O)N(C)C, micromolar IC50=0.000250

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.001500
Spacegroup name	I 2 3
Unit cell lengths	141.457, 141.457, 141.457
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.730 - 2.200
R-factor	0.1924
Rwork	0.190
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.006
RMSD bond angle	1.349
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]	44.730	44.730	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.127	0.025	0.767
Rmeas	0.139	0.027	0.845
Total number of observations	146588
Number of reflections	23945	300	1706
<I/σ(I)>	11.21	43.18	2.44
Completeness [%]	99.6	97.1	97.9
Redundancy	6.122	5.52	5.717
CC(1/2)	0.997	0.999	0.737

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