7OCT
NADPH bound to the dehydrogenase domain of the bifunctional mannitol-1-phosphate dehydrogenase/phosphatase MtlD-N374A from Acinetobacter baumannii
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-05-31 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 99.304, 156.957, 220.028 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.430 - 2.850 |
| R-factor | 0.2298 |
| Rwork | 0.227 |
| R-free | 0.27840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ocn |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.151 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC (5.8.0258) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.430 | 48.430 | 2.970 |
| High resolution limit [Å] | 2.850 | 10.280 | 2.850 |
| Rmerge | 0.172 | 0.043 | 1.652 |
| Rmeas | 0.179 | 0.045 | 1.724 |
| Rpim | 0.051 | 0.013 | 0.489 |
| Total number of observations | 491072 | 10841 | 55103 |
| Number of reflections | 40545 | 952 | 4524 |
| <I/σ(I)> | 13.1 | 38.7 | 2 |
| Completeness [%] | 100.0 | 99.2 | 100 |
| Redundancy | 12.1 | 11.4 | 12.2 |
| CC(1/2) | 0.998 | 0.999 | 0.833 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 0.1M BIS-Tris propane pH6.5, 0.2M Na2SO4, 18% PEG3350, 0.02M MgCl2, 0.1M potassium acetate with microseeding |
