6LL8

Type II inorganic pyrophosphatase (PPase) from the psychrophilic bacterium Shewanella sp. AS-11, Mg-PNP form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	53.490, 78.980, 75.300
Unit cell angles	90.00, 98.59, 90.00

Refinement procedure

Resolution	46.568 - 1.300
Rwork	0.097
R-free	0.12160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2haw
RMSD bond length	0.013
RMSD bond angle	1.796
Data reduction software	XDS (20190315)
Data scaling software	XDS (20190315)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.600	46.600	1.340
High resolution limit [Å]	1.300	10.000	1.300
Rmerge	0.045	0.030	0.300
Rmeas	0.051	0.033	0.366
Number of reflections	149178	652	18810
<I/σ(I)>	18.21	42.57	3.05
Completeness [%]	96.6	98.6	72.3
Redundancy	4.644	5.037	2.617
CC(1/2)	0.999	0.998	0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	285	24%(w/v) PEG3350, 10 mM ammonium phosphate dibasic and 0.2 M NaCl., 0.1 M HEPES