7DDW
Crystal structure of a mutant Staphylococcus equorum manganese superoxide dismutase S126C
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 | 2019-11-09 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 69.287, 131.732, 80.188 |
| Unit cell angles | 90.00, 110.35, 90.00 |
Refinement procedure
| Resolution | 42.440 - 1.880 |
| R-factor | 0.1599 |
| Rwork | 0.157 |
| R-free | 0.22180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5x2j |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.228 |
| 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] | 46.250 | 46.250 | 1.910 |
| High resolution limit [Å] | 1.880 | 10.300 | 1.880 |
| Rmerge | 0.060 | 0.018 | 0.508 |
| Rmeas | 0.071 | 0.021 | 0.597 |
| Rpim | 0.037 | 0.011 | 0.310 |
| Total number of observations | 370052 | 2429 | 18840 |
| Number of reflections | 106216 | 675 | 5216 |
| <I/σ(I)> | 10.8 | 37.9 | 2.1 |
| Completeness [%] | 97.3 | 97.2 | 96.3 |
| Redundancy | 3.5 | 3.6 | 3.6 |
| CC(1/2) | 0.999 | 1.000 | 0.851 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | Magnesium chloride, Calcium chloride, Imidazole, MES, PEG 550 MME, PEG 20000 |
