8JGP

Crystal structure of Deinococcus radiodurans exopolyphosphatase complexed with pyrophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	95
Detector technology	PIXEL
Collection date	2017-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 61
Unit cell lengths	168.250, 168.250, 39.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.140 - 3.020
R-factor	0.2667
Rwork	0.264
R-free	0.31700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.487
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.090
High resolution limit [Å]	3.020	13.490	3.020
Rmerge	0.090	0.037	0.393
Rmeas	0.106	0.045	0.474
Number of reflections	12294	145	885
<I/σ(I)>	8.75
Completeness [%]	93.6
Redundancy	3.5
CC(1/2)	0.995	0.996	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	NaAc, NH4SO4, polyp, Mn2+