5QSE
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2017168803
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 | 99.884, 99.884, 98.898 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 65.110 - 2.010 |
| R-factor | 0.1964 |
| Rwork | 0.193 |
| R-free | 0.25260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.469 |
| 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] | 65.110 | 65.110 | 2.060 |
| High resolution limit [Å] | 2.010 | 8.990 | 2.010 |
| Rmerge | 0.233 | 0.077 | 1.793 |
| Rmeas | 0.246 | 0.083 | 1.893 |
| Rpim | 0.079 | 0.030 | 0.604 |
| Total number of observations | 122991 | 1599 | 8984 |
| Number of reflections | 12812 | ||
| <I/σ(I)> | 5.4 | 15 | 1.1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 9.6 | 9.4 | 9.7 |
| CC(1/2) | 0.991 | 0.991 | 0.549 |
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 |
