5QSJ
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z198194394
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 | 100.116, 100.116, 98.988 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.060 - 1.490 |
| R-factor | 0.2055 |
| Rwork | 0.204 |
| R-free | 0.24250 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.697 |
| 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] | 50.060 | 50.060 | 1.530 |
| High resolution limit [Å] | 1.490 | 6.660 | 1.490 |
| Rmerge | 0.050 | 0.025 | 1.286 |
| Rmeas | 0.053 | 0.027 | 1.411 |
| Rpim | 0.017 | 0.009 | 0.571 |
| Total number of observations | 271905 | 3443 | 13716 |
| Number of reflections | 31261 | ||
| <I/σ(I)> | 17.7 | 64.1 | 1.1 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 8.7 | 8.9 | 6 |
| CC(1/2) | 0.999 | 0.999 | 0.593 |
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 |
