6AFS
Proton pyrophosphatase - two phosphates-bound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL15A1 |
Synchrotron site | NSRRC |
Beamline | BL15A1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-19 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 217.641, 88.433, 159.050 |
Unit cell angles | 90.00, 125.47, 90.00 |
Refinement procedure
Resolution | 24.488 - 2.299 |
R-factor | 0.2082 |
Rwork | 0.208 |
R-free | 0.24020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4a01 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.121 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.380 |
High resolution limit [Å] | 2.299 | 4.950 | 2.300 |
Rmerge | 0.083 | 0.029 | 1.468 |
Rmeas | 0.097 | 0.034 | 1.700 |
Rpim | 0.048 | 0.016 | 0.846 |
Number of reflections | 105163 | 10965 | 10204 |
<I/σ(I)> | 11.2 | ||
Completeness [%] | 96.2 | 98.2 | 94 |
Redundancy | 3.9 | 4 | 3.7 |
CC(1/2) | 0.999 | 0.696 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 100 mM MES (pH 6.5), 250 mM MgCl2, 23% (w/v) PEG2KMME and 10% glycerol |