5SKR

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(cc(n1C)NC(c2nn(cc2c3ccncc3)C)=O)c4ncccc4, micromolar IC50=0.124219

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	2010-07-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.501, 135.501, 235.242
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.590 - 1.990
R-factor	0.1806
Rwork	0.179
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.938
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]	43.590	43.590	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.089	0.031	1.469
Rmeas	0.099	0.034	1.636
Total number of observations	568953
Number of reflections	110401	1235	8170
<I/σ(I)>	11.24	39.28	1.1
Completeness [%]	99.9	99	99.9
Redundancy	5.154	4.991	5.16
CC(1/2)	0.998	0.999	0.377

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