5O58

Structure of the inactive T.maritima PDE (TM1595) D80N D154N mutant with substrate 5'-pApG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.1999
Spacegroup name	C 2 2 21
Unit cell lengths	70.370, 88.340, 124.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.326 - 1.550
R-factor	0.1592
Rwork	0.158
R-free	0.18350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o4z
RMSD bond length	0.006
RMSD bond angle	0.811
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.000	1.590
High resolution limit [Å]	1.550	1.550
Rmeas	0.037	0.828
Number of reflections	106913	7687
<I/σ(I)>	19.2	1.87
Completeness [%]	98.4	95.4
Redundancy	4.5	4.3
CC(1/2)	0.999	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	20% (w/v) 2-propanol 0.1M sodium acetate pH4.6 0.2M CaCl2