5QRL
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z437516460
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 | 2018-07-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 60.104, 60.104, 110.242 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.830 - 1.760 |
| R-factor | 0.2223 |
| Rwork | 0.221 |
| R-free | 0.26140 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.589 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.120 | 55.120 | 1.810 |
| High resolution limit [Å] | 1.760 | 7.870 | 1.760 |
| Rmerge | 0.079 | 0.041 | 1.598 |
| Rmeas | 0.083 | 0.044 | 1.663 |
| Rpim | 0.024 | 0.013 | 0.458 |
| Total number of observations | 254450 | 3150 | 19334 |
| Number of reflections | 20810 | ||
| <I/σ(I)> | 14.8 | 46.3 | 1.2 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 12.2 | 10.4 | 12.9 |
| CC(1/2) | 0.998 | 0.995 | 0.784 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 298 | 0.1 M CdCl, 0.1 M Acetate pH 4.5, 32% PEG 400 |
