5SJ7

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12c4c(ccc1[nH]c(n2)SCc3ncc(c(c3)OC(C)C)C)ncs4, micromolar IC50=0.148637

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	2010-09-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	H 3
Unit cell lengths	135.531, 135.531, 235.222
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.590 - 2.140
R-factor	0.1973
Rwork	0.196
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.005
RMSD bond angle	1.283
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	2.200
High resolution limit [Å]	2.140	9.570	2.140
Rmerge	0.112	0.035	1.429
Rmeas	0.125	0.039	1.583
Total number of observations	463460
Number of reflections	88872	992	6608
<I/σ(I)>	9.82	34.02	1.14
Completeness [%]	100.0	99.1	100
Redundancy	5.215	5.263	5.399
CC(1/2)	0.997	0.998	0.359

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