3G3N

PDE7A catalytic domain in complex with 3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Spacegroup name	P 31 2 1
Unit cell lengths	115.447, 115.447, 64.389
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.400
R-factor	0.21
Rwork	0.210
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.102	0.280
Number of reflections	18071
Completeness [%]	92.1
Redundancy	19.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	277	The protein drops contain 2 ul PDE7A1-IBMX and 2 ul well buffer of buffer 0.6 - 0.8 M (NH4)2SO4, 2.5 - 5 mM beta-mercaptoethanol, 10 mM EDTA, 0.1 M Tris HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K