5O4Z

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-02
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	C 2 2 21
Unit cell lengths	71.670, 87.830, 122.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.915 - 1.700
R-factor	0.1741
Rwork	0.173
R-free	0.19620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5o1u
RMSD bond length	0.006
RMSD bond angle	0.763
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]	50.000	1.740
High resolution limit [Å]	1.700	1.700
Number of reflections	42319	3050
<I/σ(I)>	21.4	2.25
Completeness [%]	98.8	97.8
Redundancy	9.9	4.5
CC(1/2)	0.990	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.2M Ammoniumsulfate 0.1 M Sodium citrate