8RFR
Low pH (5.5) nitrite-bound MSOX movie series dataset 7 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [4.27 MGy] - NO/water intermediate
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 | 104.360, 104.360, 64.510 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 1.400 |
R-factor | 0.1464 |
Rwork | 0.145 |
R-free | 0.16469 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.946 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.190 | 1.420 |
High resolution limit [Å] | 1.400 | 1.400 |
Rpim | 0.030 | 0.811 |
Number of reflections | 78181 | 3834 |
<I/σ(I)> | 11.8 | 0.9 |
Completeness [%] | 99.4 | 98.6 |
Redundancy | 5.1 | 4.4 |
CC(1/2) | 0.999 | 0.308 |
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 |