5SEY

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1(C)c(nc(c1)c2ccccc2)C#Cc5nn3c(nc(c3CO)C4CC4)cc5, micromolar IC50=0.046595

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	135.139, 135.139, 235.509
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.700 - 2.290
R-factor	0.1756
Rwork	0.173
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.810
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]	43.700	43.700	2.350
High resolution limit [Å]	2.290	10.240	2.290
Rmerge	0.064	0.015	0.977
Rmeas	0.073	0.017	1.110
Total number of observations	314589
Number of reflections	72093	798	5330
<I/σ(I)>	15.99	73.32	1.42
Completeness [%]	99.8	98.4	99.7
Redundancy	4.364	4.294	4.447
CC(1/2)	0.999	1.000	0.544

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