6LL7

Type II inorganic pyrophosphatase (PPase) from the psychrophilic bacterium Shewanella sp. AS-11, Mn-activated 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	2018-10-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 1
Unit cell lengths	52.530, 75.570, 85.670
Unit cell angles	107.40, 90.06, 92.17

Refinement procedure

Resolution	47.509 - 2.200
Rwork	0.256
R-free	0.29720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2haw
RMSD bond length	0.009
RMSD bond angle	1.400
Data reduction software	XDS (Version January 26, 2018)
Data scaling software	XDS (20180409)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.000	48.000	2.330
High resolution limit [Å]	2.200	6.540	2.200
Rmerge	0.123	0.055	0.637
Rmeas	0.146	0.065	0.747
Number of reflections	61908	2362	9866
<I/σ(I)>	6.88	17.48	1.98
Completeness [%]	96.8	97.1	95.4
Redundancy	3.494	3.467	3.665
CC(1/2)	0.992	0.995	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	30%(w/v) PEG3350, 0.5 M NaCl, 0.1 M glycine and 0.1 M citrate