5SIJ

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cnc(C)c2nc(nn12)CCc3nc(cn3C)c4ccccc4)C, micromolar IC50=0.00044725

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	2010-05-07
Detector	PSI PILATUS 6M
Wavelength(s)	0.999800
Spacegroup name	H 3
Unit cell lengths	135.711, 135.711, 235.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.740 - 2.550
R-factor	0.1779
Rwork	0.175
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.724
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]	43.740	43.740	2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.094	0.033	1.442
Rmeas	0.104	0.037	1.601
Total number of observations	272272
Number of reflections	52619	581	3902
<I/σ(I)>	11.13	35.3	1.15
Completeness [%]	99.8	98	99.8
Redundancy	5.174	4.842	5.338
CC(1/2)	0.998	0.999	0.408

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