7OCQ
NADH 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 | 2018-06-29 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.98 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 99.301, 157.337, 219.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.420 - 2.900 |
R-factor | 0.235 |
Rwork | 0.232 |
R-free | 0.28840 |
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 (0.7.1) |
Phasing software | REFMAC (5.8.0258) |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.420 | 48.420 | 3.030 |
High resolution limit [Å] | 2.900 | 10.050 | 2.900 |
Rmerge | 0.153 | 0.047 | 1.836 |
Rmeas | 0.158 | 0.049 | 1.905 |
Rpim | 0.042 | 0.013 | 0.506 |
Total number of observations | 533713 | 13062 | 64823 |
Number of reflections | 38418 | 1016 | 4624 |
<I/σ(I)> | 13.4 | 40.6 | 2.1 |
Completeness [%] | 100.0 | 99.3 | 100 |
Redundancy | 13.9 | 12.9 | 14 |
CC(1/2) | 0.999 | 0.999 | 0.796 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 0.1M BIS-Tris propane pH6.5, 0.25M Na2SO4, 16% PEG3350, 0.02M MgCl2, 0.1M KI with microseeding |