5O25

Structure of wildtype T.maritima PDE (TM1595) in ligand-free state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	132.670, 54.930, 108.640
Unit cell angles	90.00, 118.03, 90.00

Refinement procedure

Resolution	19.311 - 1.750
R-factor	0.1655
Rwork	0.164
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o1u
RMSD bond length	0.004
RMSD bond angle	0.691
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	95.000	1.740
High resolution limit [Å]	1.700	1.700
Rmeas	0.117	1.018
Number of reflections	73632	5359
<I/σ(I)>	13.34	2.01
Completeness [%]	96.5	95.9
Redundancy	6.9	6.8
CC(1/2)		0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25% (w/v) PEG4000 0.1M Tris pH7.5 0.2M MgCl2