5O1U

Structure of wildtype T.maritima PDE (TM1595) with AMP and Mn2+

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 PILATUS 6M
Wavelength(s)	1.5498
Spacegroup name	P 21 21 21
Unit cell lengths	55.310, 106.790, 134.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.113 - 1.900
R-factor	0.1656
Rwork	0.164
R-free	0.20370
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.821
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.950
High resolution limit [Å]	1.900	1.900
Rmeas	0.100	0.855
Number of reflections	115147
<I/σ(I)>	14.35
Completeness [%]	95.2
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	0.1 M HEPES/NaOH 25% (w/v) PEG4000 0.2M CaCl2 1mM MnCl2 1mM AMP