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 |