9ROC
Atomic resolution (1.05 A) XFEL structure of chemically-reduced 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] | 100 |
| Detector technology | CCD |
| Collection date | 2022-06-03 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 106.990, 106.990, 106.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.921 - 1.050 |
| Rwork | 0.159 |
| R-free | 0.17830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.933 |
| 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 | 1.060 |
| High resolution limit [Å] | 1.050 | 1.050 |
| Number of reflections | 218286 | 228590 |
| <I/σ(I)> | 3.8 | 1.4 |
| Completeness [%] | 99.9 | |
| Redundancy | 20 | |
| CC(1/2) | 0.890 | 0.262 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.8 M ammonium sulphate, 50 mM HEPES (pH 5.0) |
