5QS6
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z44592329
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 | 100.094, 100.094, 98.876 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 65.180 - 1.670 |
| R-factor | 0.2092 |
| Rwork | 0.207 |
| R-free | 0.24260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.525 |
| 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] | 65.200 | 65.200 | 1.710 |
| High resolution limit [Å] | 1.670 | 7.470 | 1.670 |
| Rmerge | 0.080 | 0.049 | 1.719 |
| Rmeas | 0.085 | 0.052 | 1.841 |
| Rpim | 0.027 | 0.017 | 0.653 |
| Total number of observations | 206412 | 2499 | 12885 |
| Number of reflections | 22266 | ||
| <I/σ(I)> | 12.6 | 37.9 | 1.1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 9.3 | 8.9 | 7.8 |
| CC(1/2) | 0.999 | 0.998 | 0.610 |
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 |
