6Z4O
A4V mutant of human SOD1 bound with benzyl benzoisoselenazolone derivative 1 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 I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-14 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.339, 67.949, 50.456 |
| Unit cell angles | 90.00, 105.54, 90.00 |
Refinement procedure
| Resolution | 48.611 - 1.400 |
| Rwork | 0.208 |
| R-free | 0.23210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uxm |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.874 |
| 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] | 48.611 | 1.370 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.048 | 0.401 |
| Rmeas | 0.065 | 0.548 |
| Rpim | 0.045 | 0.372 |
| Number of reflections | 54620 | 2804 |
| <I/σ(I)> | 9.7 | 1.8 |
| Completeness [%] | 99.8 | 99.4 |
| Redundancy | 3.2 | 2.6 |
| CC(1/2) | 0.997 | 0.795 |
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 |
