6Z4I
A4V mutant of human SOD1 bound with benzyl benzoisoselenazolone derivative 3 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 I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-09-12 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.8500 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.334, 68.260, 50.706 |
| Unit cell angles | 90.00, 105.71, 90.00 |
Refinement procedure
| Resolution | 32.460 - 1.600 |
| Rwork | 0.186 |
| R-free | 0.21710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uxm |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.643 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.483 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.071 | 0.398 |
| Rmeas | 0.098 | 0.541 |
| Rpim | 0.068 | 0.364 |
| Number of reflections | 33208 | 1616 |
| <I/σ(I)> | 6.9 | 2 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 0.774 |
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 |
