4TWT
Human TNFa dimer in complex with the semi-synthetic bicyclic peptide M21
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-05-06 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 78.444, 78.444, 230.375 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 76.790 - 2.850 |
| R-factor | 0.22887 |
| Rwork | 0.226 |
| R-free | 0.28601 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tnf |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.692 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.080 | 3.020 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.144 | 1.247 |
| Number of reflections | 19797 | |
| <I/σ(I)> | 9.1 | 2 |
| Completeness [%] | 99.0 | 99.1 |
| Redundancy | 7.7 | 8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 25.5% PEG 8000, 0.085 M Na Cacodylate pH 6.5, 0.17M Ammonium Sulfate, 15% Glycerol. |
