7WNK
Crystal structure of a mutant Staphylococcus equorum manganese superoxide dismutase K38R and A121E
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) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.765, 113.174, 119.908 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.940 - 1.400 |
| R-factor | 0.1787 |
| Rwork | 0.178 |
| R-free | 0.19370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5x2j |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.288 |
| 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] | 46.520 | 46.520 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
| Rmerge | 0.079 | 0.039 | 1.002 |
| Rmeas | 0.085 | 0.043 | 1.085 |
| Rpim | 0.033 | 0.017 | 0.413 |
| Total number of observations | 1306326 | 8863 | 63834 |
| Number of reflections | 195703 | 1366 | 9510 |
| <I/σ(I)> | 13.5 | 41 | 2.1 |
| Completeness [%] | 99.3 | 99.4 | 98.2 |
| Redundancy | 6.7 | 6.5 | 6.7 |
| CC(1/2) | 0.998 | 0.997 | 0.783 |
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 |
