5QRT
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z31735562
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 | 2018-07-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 59.950, 59.950, 110.320 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.730 - 1.770 |
| R-factor | 0.2221 |
| Rwork | 0.220 |
| R-free | 0.26490 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.543 |
| 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] | 52.670 | 52.670 | 1.820 |
| High resolution limit [Å] | 1.770 | 7.920 | 1.770 |
| Rmerge | 0.077 | 0.034 | 3.217 |
| Rmeas | 0.081 | 0.036 | 3.345 |
| Rpim | 0.023 | 0.011 | 0.906 |
| Total number of observations | 256311 | 2988 | 19322 |
| Number of reflections | 20302 | ||
| <I/σ(I)> | 16.7 | 52.1 | 1.1 |
| Completeness [%] | 99.7 | 99.7 | 99.7 |
| Redundancy | 12.6 | 10.2 | 13.3 |
| CC(1/2) | 0.999 | 0.999 | 0.580 |
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 |
