5SHG

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc2c(cc1)nc(c3c(nc(n23)c4ccccc4Cl)C)N)OC, micromolar IC50=0.001022

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	2010-04-26
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	134.850, 134.850, 235.961
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.750 - 2.120
R-factor	0.187
Rwork	0.185
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.007
RMSD bond angle	1.397
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]	43.750	43.750	2.180
High resolution limit [Å]	2.120	9.480	2.120
Rmerge	0.091	0.028	1.241
Rmeas	0.100	0.031	1.361
Total number of observations	518421
Number of reflections	89202	1007	6665
<I/σ(I)>	13.75	50.42	1.37
Completeness [%]	98.3	98.3	98.1
Redundancy	5.812	5.694	5.884
CC(1/2)	0.999	0.999	0.556

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