8R8S
As isolated MSOX movie series dataset 1 (0.? MGy) of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110
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) | 0.85504 |
| Spacegroup name | P 63 |
| Unit cell lengths | 103.890, 103.890, 64.490 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 52.000 - 1.110 |
| R-factor | 0.11827 |
| Rwork | 0.117 |
| R-free | 0.14139 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.066 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.420 | 1.130 |
| High resolution limit [Å] | 1.110 | 1.110 |
| Rmerge | 0.069 | 1.515 |
| Rpim | 0.035 | 0.843 |
| Number of reflections | 154268 | 7653 |
| <I/σ(I)> | 8.9 | 0.8 |
| Completeness [%] | 99.0 | 98.6 |
| Redundancy | 4.2 | 3.7 |
| CC(1/2) | 0.998 | 0.340 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 290 | 1.8 M ammonium sulfate with 50 mM Hepes buffer (pH 5.5) |
