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 |