8JGQ

Crystal structure of Deinococcus radiodurans exopolyphosphatase complexed with P5

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	2017-12-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 61
Unit cell lengths	166.710, 166.710, 39.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.880 - 2.500
R-factor	0.2136
Rwork	0.212
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.901
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	2.570
High resolution limit [Å]	2.500	11.190	2.500
Rmerge	0.069	0.031	0.529
Rmeas	0.084	0.038	0.637
Number of reflections	20832	245	1588
<I/σ(I)>	11.69
Completeness [%]	94.4
Redundancy	3.05
CC(1/2)	0.997	0.997	0.713

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	NaAc, NH4SO4, polyp, Mg2+