5SGS

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1nc(ccc1)N4C[C@@H](CCc3nc2ccccc2nc3C)CC4, micromolar IC50=0.102832

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	2011-04-09
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.702, 135.702, 236.064
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.810 - 2.030
R-factor	0.1797
Rwork	0.177
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.790
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]	43.810	43.810	2.080
High resolution limit [Å]	2.030	9.080	2.030
Rmerge	0.064	0.016	1.384
Rmeas	0.073	0.018	1.541
Total number of observations	541474
Number of reflections	104617	1169	7773
<I/σ(I)>	13.08	70.55	1.18
Completeness [%]	99.9	99.2	99.8
Redundancy	5.17	5.29	5.164
CC(1/2)	0.999	1.000	0.485

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