9VRF
Fundamental structural studies of metanaphthene and introduction of disulfide bonds
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-03 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 48.448, 59.545, 93.577 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.770 - 1.450 |
| R-factor | 0.1856 |
| Rwork | 0.185 |
| R-free | 0.19830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.932 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.770 | 1.502 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.095 | 0.564 |
| Number of reflections | 24499 | 2392 |
| <I/σ(I)> | 11.02 | |
| Completeness [%] | 99.9 | |
| Redundancy | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291 | 0.2 mol/L Ammonium sulfate salt in 0.1 mol/L MES buffer at pH 6.5 and 30% (w/v) PEG5000 MME as precipitant |
