6X81
Crystal Structure of TNFalpha with isoquinoline compound 2
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 | 2009-03-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.978560 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 84.636, 115.054, 122.684 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 83.920 - 2.810 |
| R-factor | 0.188 |
| Rwork | 0.186 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tnf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.230 |
| 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] | 83.920 | 2.860 |
| High resolution limit [Å] | 2.810 | 2.810 |
| Rmerge | 0.091 | 0.750 |
| Number of reflections | 29822 | 1452 |
| <I/σ(I)> | 15 | |
| Completeness [%] | 99.9 | |
| Redundancy | 7 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 293 | 15% PEG8000, 0.2M Magnesium acetate, 0.05 M sodium cacodylate, pH 6.5 |
