5QSK
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434906
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 | 99.444, 99.444, 99.542 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 65.130 - 1.550 |
| R-factor | 0.1951 |
| Rwork | 0.194 |
| R-free | 0.21350 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.621 |
| 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] | 65.120 | 65.120 | 1.590 |
| High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
| Rmerge | 0.042 | 0.020 | 1.444 |
| Rmeas | 0.045 | 0.022 | 1.577 |
| Rpim | 0.015 | 0.008 | 0.626 |
| Total number of observations | 246181 | 3085 | 12494 |
| Number of reflections | 27580 | ||
| <I/σ(I)> | 20.6 | 83 | 1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 8.9 | 8.7 | 6.2 |
| CC(1/2) | 0.999 | 0.993 | 0.612 |
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 |
