5SJJ

Crystal Structure of human phosphodiesterase 10 in complex with 4-N-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.999800
Spacegroup name	H 3
Unit cell lengths	136.490, 136.490, 236.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.850 - 2.100
R-factor	0.1768
Rwork	0.174
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.014
RMSD bond angle	2.020
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]	43.860	43.850	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.068	0.016	0.997
Rmeas	0.085	0.019	1.239
Total number of observations	275537
Number of reflections	95351	1059	6966
<I/σ(I)>	11.95	49.4	1.09
Completeness [%]	99.6	97.6	99.7
Redundancy	2.89	2.901	2.872
CC(1/2)	0.998	0.999	0.402

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