6TN2
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 | P 64 |
| Unit cell lengths | 108.516, 108.516, 83.676 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 62.494 - 1.768 |
| Rwork | 0.171 |
| R-free | 0.21050 |
| Structure solution method | MIR |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.525 |
| 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] | 62.494 | 2.021 |
| High resolution limit [Å] | 1.768 | 1.768 |
| Rmerge | 0.067 | 1.065 |
| Number of reflections | 30662 | 1533 |
| <I/σ(I)> | 17.2 | 2 |
| Completeness [%] | 92.9 | 63.8 |
| Redundancy | 10.4 | 9.5 |
| CC(1/2) | 0.999 | 0.791 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 0.1 M Sodium acetate pH 5.8 0.125 M Magnesium chloride |
