8RUR
High pH (8.0) nitrite-bound MSOX movie series dataset 2 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [1.38 MGy]
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 | 2023-02-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.7749 |
| Spacegroup name | P 63 |
| Unit cell lengths | 103.920, 103.920, 64.250 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 45.004 - 1.130 |
| Rwork | 0.116 |
| R-free | 0.13390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.002 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.039 | 1.150 |
| High resolution limit [Å] | 1.130 | 1.130 |
| Rmerge | 0.078 | 0.916 |
| Rmeas | 0.087 | |
| Rpim | 0.038 | 0.575 |
| Number of reflections | 146809 | 7207 |
| <I/σ(I)> | 8.7 | 1.3 |
| Completeness [%] | 99.6 | 99.2 |
| Redundancy | 4.4 | 3.2 |
| CC(1/2) | 0.998 | 0.449 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 100 mM Tris pH 7.3, 1.8 M Ammonium Sulphate |
