9RNZ
Atomic resolution (1.02 A) XFEL structure of nitrite-bound copper nitrite reductase from Bradyrhizobium sp. determined by serial femtosecond rotation crystallography (SF-ROX) at 100 K
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SACLA BEAMLINE BL2 |
| Synchrotron site | SACLA |
| Beamline | BL2 |
| Temperature [K] | 293 |
| Detector technology | CCD |
| Collection date | 2022-06-03 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 63 |
| Unit cell lengths | 103.890, 103.890, 64.350 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 16.765 - 1.020 |
| Rwork | 0.146 |
| R-free | 0.16070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.615 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 17.000 | 1.010 |
| High resolution limit [Å] | 1.000 | 1.000 |
| Number of reflections | 212451 | 163009 |
| <I/σ(I)> | 5.3 | 1.2 |
| Completeness [%] | 99.9 | |
| Redundancy | 20 | |
| CC(1/2) | 0.935 | 0.206 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.8 M ammonium sulphate, 100 mM Tris (pH 7.3) |
