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 |