6X82
Crystal Structure of TNFalpha with isoquinoline compound 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-02-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 84.902, 113.920, 120.730 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.450 - 2.750 |
| R-factor | 0.184 |
| Rwork | 0.181 |
| R-free | 0.23000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tnf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.180 |
| Data reduction software | XDS (20171218) |
| Data scaling software | Aimless (0.7.4) |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 82.000 | 2.800 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.104 | 0.950 |
| Number of reflections | 31085 | 1540 |
| <I/σ(I)> | 14 | |
| Completeness [%] | 99.7 | |
| Redundancy | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 293 | 15% PEG8000, 0.2M Magnesium acetate, 0.05M sodium cacodylate, pH 6.5 |
