6Z3V
A4V mutant of human SOD1 bound with N-aryl benzoisoselenazolone derivative 13 in P21 space group
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-01-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.070, 68.090, 50.860 |
| Unit cell angles | 90.00, 106.87, 90.00 |
Refinement procedure
| Resolution | 39.600 - 1.250 |
| Rwork | 0.178 |
| R-free | 0.19120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uxm |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.901 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.600 | 1.270 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.078 | 0.562 |
| Rmeas | 0.106 | 0.756 |
| Rpim | 0.072 | 0.501 |
| Number of reflections | 69892 | 3562 |
| <I/σ(I)> | 8 | 2.2 |
| Completeness [%] | 92.3 | 99.3 |
| Redundancy | 3.2 | 3.2 |
| CC(1/2) | 0.999 | 0.524 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 292 | 100mM NaOAc pH 4.7, 150mM NaCl, 2.7M ammonium sulphate |
