9OK6
Crystal structure of TNF alpha in complex with compound 19
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 249.732, 63.518, 53.438 |
| Unit cell angles | 90.00, 94.36, 90.00 |
Refinement procedure
| Resolution | 62.250 - 2.776 |
| R-factor | 0.1918 |
| Rwork | 0.189 |
| R-free | 0.24140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.030 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 124.505 | 2.824 |
| High resolution limit [Å] | 2.776 | 2.776 |
| Number of reflections | 21273 | 1049 |
| <I/σ(I)> | 5 | |
| Completeness [%] | 99.5 | |
| Redundancy | 3.4 | |
| CC(1/2) | 0.995 | 0.390 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 296 | 20% (w/v) PEG 8000, 0.1M sodium cacodylate pH 6.5, 0.2M magnesium acetate. |
