6ZAT
Nitrite-bound copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) at 1.0 A resolution (unrestrained full matrix refinement by SHELX)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-12-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.86999 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 106.786, 106.786, 106.786 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.000 |
| Rwork | 0.126 |
| R-free | 0.14290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6thf |
| RMSD bond length | 0.019 |
| Data reduction software | DIALS |
| Data scaling software | xia2 |
| Phasing software | REFMAC (5.8.0258) |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.390 | 1.020 |
| High resolution limit [Å] | 1.000 | 1.000 |
| Rmerge | 0.079 | 1.201 |
| Rpim | 0.033 | 0.731 |
| Number of reflections | 216881 | 10633 |
| <I/σ(I)> | 10.8 | 0.9 |
| Completeness [%] | 99.9 | 94.6 |
| Redundancy | 6.3 | 3.6 |
| CC(1/2) | 0.999 | 0.388 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 1.6/1.8 M (NH4)2SO4 and 50mM HEPES buffer pH 5/ pH 5.5 |
