5QRJ
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z416341642
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 | 2018-07-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 60.104, 60.104, 109.812 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.100 - 1.810 |
| R-factor | 0.2299 |
| Rwork | 0.228 |
| R-free | 0.27330 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.473 |
| 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] | 109.800 | 109.800 | 1.860 |
| High resolution limit [Å] | 1.810 | 8.090 | 1.810 |
| Rmerge | 0.365 | 0.122 | 8.604 |
| Rmeas | 0.380 | 0.129 | 8.977 |
| Rpim | 0.107 | 0.041 | 2.539 |
| Total number of observations | 240533 | 2915 | 16878 |
| Number of reflections | 19111 | ||
| <I/σ(I)> | 5.7 | 13.5 | 1.1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 12.6 | 10.2 | 12.4 |
| CC(1/2) | 0.992 | 0.991 | 0.549 |
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 |
