7ODN
Crystal structure of TD1-mebendazole complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979257 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 73.441, 91.390, 82.671 |
Unit cell angles | 90.00, 97.23, 90.00 |
Refinement procedure
Resolution | 49.110 - 2.330 |
R-factor | 0.192 |
Rwork | 0.190 |
R-free | 0.22750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5nm5 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.16.) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.110 | 49.110 | 2.410 |
High resolution limit [Å] | 2.330 | 9.020 | 2.330 |
Rmerge | 0.081 | 0.025 | 0.796 |
Rmeas | 0.093 | 0.029 | 0.913 |
Rpim | 0.045 | 0.014 | 0.441 |
Total number of observations | 189889 | 3235 | 18547 |
Number of reflections | 45660 | 825 | 4418 |
<I/σ(I)> | 11.9 | 40.9 | 1.8 |
Completeness [%] | 98.5 | 98.4 | 97.9 |
Redundancy | 4.2 | 3.9 | 4.2 |
CC(1/2) | 0.997 | 0.999 | 0.865 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295.15 | bis-tris methane, ammonium sulphate,PEG 3350 |