5QS9
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z48847594
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 | 2018-12-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 99.356, 99.356, 99.273 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.680 - 1.430 |
| R-factor | 0.1985 |
| Rwork | 0.198 |
| R-free | 0.21780 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.294 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.680 | 49.680 | 1.470 |
| High resolution limit [Å] | 1.430 | 6.400 | 1.430 |
| Rmerge | 0.047 | 0.025 | 1.214 |
| Rmeas | 0.050 | 0.027 | 1.336 |
| Rpim | 0.016 | 0.009 | 0.552 |
| Total number of observations | 290263 | 3880 | 13815 |
| Number of reflections | 34494 | ||
| <I/σ(I)> | 17.2 | 57.5 | 1.2 |
| Completeness [%] | 98.9 | 99.8 | 93.5 |
| Redundancy | 8.4 | 8.9 | 5.8 |
| CC(1/2) | 1.000 | 0.999 | 0.540 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 0.1 M SPG pH 7.0, 30 % PEG 1000 |
