7WNL
Crystal structure of a mutant Staphylococcus equorum manganese superoxide dismutase K38R and A121Y
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-06-05 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 100.926, 102.624, 179.017 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.790 - 1.510 |
| R-factor | 0.1747 |
| Rwork | 0.171 |
| R-free | 0.24120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5x2j |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.211 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.930 | 45.930 | 1.540 |
| High resolution limit [Å] | 1.510 | 8.270 | 1.510 |
| Rmerge | 0.105 | 0.043 | 0.789 |
| Rmeas | 0.115 | 0.046 | 0.869 |
| Rpim | 0.047 | 0.018 | 0.362 |
| Total number of observations | 873802 | 6390 | 41411 |
| Number of reflections | 144687 | 985 | 7124 |
| <I/σ(I)> | 10.7 | 30.7 | 2 |
| Completeness [%] | 99.8 | 99.1 | 99.9 |
| Redundancy | 6 | 6.5 | 5.8 |
| CC(1/2) | 0.997 | 0.998 | 0.792 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | sodium fluoride, sodium bromide, sodium iodide, imidazole, MES, PEG MME 500, PEG 20000 |
