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 |