7OCS
Mannitol-1-phosphate bound to the phosphatase domain of the bifunctional mannitol-1-phosphate dehydrogenase/phosphatase MtlD-D16A from Acinetobacter baumannii
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-04-27 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9788 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.888, 212.626, 98.819 |
| Unit cell angles | 90.00, 112.81, 90.00 |
Refinement procedure
| Resolution | 48.610 - 2.300 |
| R-factor | 0.2167 |
| Rwork | 0.215 |
| R-free | 0.24740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ocn |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.590 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | BUSTER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.610 | 48.610 | 2.340 |
| High resolution limit [Å] | 2.300 | 12.600 | 2.300 |
| Rmerge | 0.220 | 0.053 | 1.829 |
| Rmeas | 0.237 | 0.058 | 1.972 |
| Rpim | 0.088 | 0.022 | 0.733 |
| Total number of observations | 1060197 | 6035 | 52519 |
| Number of reflections | 149396 | 923 | 7391 |
| <I/σ(I)> | 5.3 | 14.6 | 0.9 |
| Completeness [%] | 100.0 | 98.5 | 100 |
| Redundancy | 7.1 | 6.5 | 7.1 |
| CC(1/2) | 0.993 | 0.998 | 0.618 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | .1M BIS-Tris propane pH6.5, 0.15M Na2SO4, 14% PEG3350, 0.02M MgCl2, 0.1M Potassium acetate with microseeding |
