5SK9

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH COc1cccc2nc(Cl)c(C)nc12, micromolar IC50=7.99191

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	2010-05-30
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	H 3
Unit cell lengths	135.698, 135.698, 234.384
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.640 - 2.820
R-factor	0.2136
Rwork	0.212
R-free	0.23890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (19-MAR-2020))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.640	43.640	2.860
High resolution limit [Å]	2.790	12.480	2.790
Rmerge	0.136	0.050	1.873
Rmeas	0.151	0.056	2.094
Total number of observations	206494
Number of reflections	39945	437	2946
<I/σ(I)>	8.43	23.71	0.96
Completeness [%]	99.7	98	99
Redundancy	5.169	4.954	5.038
CC(1/2)	0.995	0.996	0.342

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