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 |