6TN4
Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
This is a non-PDB format compatible entry.
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 | 2018-10-10 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.91587 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 65.693, 89.422, 99.829 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.318 - 1.274 |
| Rwork | 0.172 |
| R-free | 0.19800 |
| Structure solution method | MIR |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.957 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.318 | 1.387 |
| High resolution limit [Å] | 1.274 | 1.274 |
| Rmerge | 0.042 | 0.748 |
| Number of reflections | 60158 | 3009 |
| <I/σ(I)> | 17.6 | 1.6 |
| Completeness [%] | 95.9 | 68.3 |
| Redundancy | 6.3 | 5.4 |
| CC(1/2) | 1.000 | 0.739 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 10% PEG3350, 0.1 M sodium cacodylate pH 6.5, 0.2 M MgCl2 |
