5SEE

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(ccnn1c2ccccn2)NC(=O)c3nc(ccc3Nc4cncnc4)C5CC5, micromolar IC50=0.003431

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	2008-12-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.987000
Spacegroup name	I 2 3
Unit cell lengths	142.940, 142.940, 142.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.220 - 2.350
R-factor	0.1888
Rwork	0.186
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.670
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]	45.220	45.220	2.440
High resolution limit [Å]	2.380	10.650	2.380
Rmerge	0.130	0.049	1.367
Rmeas	0.137	0.052	1.433
Total number of observations	213572
Number of reflections	19523	230	1446
<I/σ(I)>	12.34	24.22	2.49
Completeness [%]	99.5	91.3	99.7
Redundancy	10.94	9.4	11.106
CC(1/2)	0.997	0.999	0.856

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