9OJS
Crystal structure of TNF alpha in complex with compound 4
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 | 2017-05-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.705, 81.592, 92.277 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.120 - 1.849 |
| R-factor | 0.2141 |
| Rwork | 0.212 |
| R-free | 0.24510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| 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] | 61.125 | 1.881 |
| High resolution limit [Å] | 1.849 | 1.849 |
| Number of reflections | 33118 | 1174 |
| <I/σ(I)> | 9.9 | |
| Completeness [%] | 95.3 | |
| Redundancy | 6 | |
| CC(1/2) | 0.998 | 0.371 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 296 | 30% (w/v) PEG 1000, 0.1 M HEPES pH 7.5 |
