7OCP
NADPH bound to the dehydrogenase domain of the bifunctional mannitol-1-phosphate dehydrogenase/phosphatase MtlD 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 | 2018-07-22 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 99.661, 157.692, 219.289 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.590 - 2.750 |
| R-factor | 0.2216 |
| Rwork | 0.220 |
| R-free | 0.25450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ocn |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.145 |
| 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] | 48.590 | 48.590 | 2.850 |
| High resolution limit [Å] | 2.750 | 10.650 | 2.750 |
| Rmerge | 0.129 | 0.040 | 1.926 |
| Rmeas | 0.135 | 0.041 | 2.010 |
| Rpim | 0.038 | 0.012 | 0.569 |
| Total number of observations | 550329 | 9448 | 52620 |
| Number of reflections | 45271 | 869 | 4399 |
| <I/σ(I)> | 13.4 | 40.8 | 1.7 |
| Completeness [%] | 100.0 | 99.2 | 100 |
| Redundancy | 12.2 | 10.9 | 12 |
| CC(1/2) | 0.999 | 0.999 | 0.656 |
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, 14% PEG3350, 0.02M MgCl2, 0.1M Potassium acetate with microseeding |
