6Z4L
A4V mutant of human SOD1 bound with 2-(pyridin-3-ylmethyl)benzoisoselenazolone derivative 9 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 | 2019-12-14 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.930, 67.490, 50.780 |
| Unit cell angles | 90.00, 106.12, 90.00 |
Refinement procedure
| Resolution | 34.690 - 1.600 |
| Rwork | 0.182 |
| R-free | 0.20810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uxm |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.754 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.690 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.058 | 0.465 |
| Rmeas | 0.079 | 0.631 |
| Rpim | 0.054 | 0.424 |
| Number of reflections | 38401 | 4886 |
| <I/σ(I)> | 9.7 | 1.9 |
| Completeness [%] | 95.2 | 82 |
| Redundancy | 3.5 | 3.1 |
| CC(1/2) | 0.994 | 0.745 |
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 |
