6X85
Crystal Structure of TNFalpha with indolinone compound 9
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 | 2016-02-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 252.508, 65.672, 54.241 |
| Unit cell angles | 90.00, 95.10, 90.00 |
Refinement procedure
| Resolution | 29.110 - 2.850 |
| R-factor | 0.201 |
| Rwork | 0.198 |
| R-free | 0.25200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tnf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.210 |
| 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] | 54.026 | 2.700 |
| High resolution limit [Å] | 2.691 | 2.691 |
| Rmerge | 0.041 | |
| Rmeas | 0.420 | |
| Number of reflections | 24547 | 999 |
| <I/σ(I)> | 14.6 | 2.4 |
| Completeness [%] | 98.9 | 99.2 |
| Redundancy | 3.4 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 293 | 15% PEG 8000, 0.2M magnesium acetate, 0.05M sodium cacodylate, pH 6.5 |
