8RFU
Low pH (5.5) nitrite-bound MSOX movie series dataset 40 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [24.4 MGy] - water ligand + decarboxylated AspCAT (final)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-18 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.855 |
| Spacegroup name | P 63 |
| Unit cell lengths | 104.520, 104.520, 64.690 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 2.180 |
| R-factor | 0.18757 |
| Rwork | 0.186 |
| R-free | 0.22210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.753 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.260 | 2.250 |
| High resolution limit [Å] | 2.180 | 2.180 |
| Rpim | 0.085 | 0.844 |
| Number of reflections | 21133 | 1822 |
| <I/σ(I)> | 6.3 | 1.2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.5 | 5.6 |
| CC(1/2) | 0.993 | 0.320 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 293 | 0.1 M Tris pH 7.3, 1.8 M Ammonium Sulphate |
