5QSB
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434874
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 | 2018-12-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 99.070, 99.070, 99.570 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.530 - 1.820 |
| R-factor | 0.1808 |
| Rwork | 0.178 |
| R-free | 0.22930 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.038 |
| 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] | 64.940 | 64.940 | 1.790 |
| High resolution limit [Å] | 1.740 | 7.780 | 1.740 |
| Rmerge | 0.070 | 0.045 | 2.019 |
| Rmeas | 0.074 | 0.048 | 2.150 |
| Rpim | 0.024 | 0.016 | 0.733 |
| Total number of observations | 185289 | 2279 | 12111 |
| Number of reflections | 19395 | ||
| <I/σ(I)> | 14.3 | 46.2 | 1.2 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 9.6 | 9.1 | 8.5 |
| CC(1/2) | 0.999 | 0.998 | 0.550 |
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 |
