5QS1
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1954800564
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 | 2018-07-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 59.600, 59.600, 109.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.460 - 1.660 |
| R-factor | 0.2205 |
| Rwork | 0.219 |
| R-free | 0.25300 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.579 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 52.400 | 52.400 | 1.700 |
| High resolution limit [Å] | 1.660 | 7.420 | 1.660 |
| Rmerge | 0.057 | 0.034 | 1.972 |
| Rmeas | 0.060 | 0.036 | 2.073 |
| Rpim | 0.017 | 0.011 | 0.633 |
| Total number of observations | 296754 | 3495 | 18476 |
| Number of reflections | 24219 | ||
| <I/σ(I)> | 19.1 | 57.5 | 1.1 |
| Completeness [%] | 99.9 | 99.8 | 99.7 |
| Redundancy | 12.3 | 10.1 | 10.5 |
| CC(1/2) | 0.999 | 0.998 | 0.712 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 298 | 0.1 M CdCl, 0.1 M Acetate pH 4.5, 32% PEG 400 |
