6TMP
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 | 109.292, 109.292, 83.654 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 94.650 - 2.076 |
| Rwork | 0.172 |
| R-free | 0.24010 |
| Structure solution method | MIR |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.617 |
| 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] | 94.650 | 2.344 |
| High resolution limit [Å] | 2.076 | 2.076 |
| Rmerge | 0.092 | 1.197 |
| Number of reflections | 19985 | 1000 |
| <I/σ(I)> | 16.8 | 1.9 |
| Completeness [%] | 93.9 | 76.2 |
| Redundancy | 10.2 | 9.2 |
| CC(1/2) | 1.000 | 0.747 |
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 |
