6TN5
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 | 65.720, 89.530, 100.025 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.925 - 1.165 |
| Rwork | 0.169 |
| R-free | 0.18360 |
| Structure solution method | MIR |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.159 |
| 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] | 54.925 | 1.247 |
| High resolution limit [Å] | 1.165 | 1.165 |
| Rmerge | 0.057 | 0.654 |
| Number of reflections | 78794 | 3941 |
| <I/σ(I)> | 14 | 1.6 |
| Completeness [%] | 91.1 | 60.9 |
| Redundancy | 6.1 | 3.7 |
| CC(1/2) | 0.999 | 0.686 |
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 |
