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 |