5SJA

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc(s1)C(Nc2cc(nn2C(C)(C)C)C)=O)c(nn3c4ccccc4)COc5ncccc5, micromolar IC50=0.075134

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	2008-08-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	136.340, 136.340, 235.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.690 - 2.130
R-factor	0.184
Rwork	0.182
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.700	43.690	2.190
High resolution limit [Å]	2.130	9.530	2.130
Rmerge	0.076	0.024	1.140
Rmeas	0.088	0.028	1.337
Total number of observations	349079
Number of reflections	90664	995	6427
<I/σ(I)>	11.39	38.61	1.17
Completeness [%]	99.5	96.4	95
Redundancy	3.85	3.68	3.486
CC(1/2)	0.998	0.999	0.372

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