5O6M

Structure of Polyphosphate Kinase from Meiothermus ruber N121D bound to ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	164.620, 164.620, 95.125
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.532 - 2.300
R-factor	0.1971
Rwork	0.195
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lc9
RMSD bond length	0.003
RMSD bond angle	0.600
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.560	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.133	1.659
Rpim	0.026	0.320
Number of reflections	58486	4452
<I/σ(I)>	22.1	2.9
Completeness [%]	100.0	100
Redundancy	26.4	27.6
CC(1/2)	1.000	0.928

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	100 mM Tris/HCl pH 8.5 200 mM Li2SO4 27 % (w/v) PEG3350