5QRX
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z364328788
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 | 2018-07-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 59.620, 59.620, 110.050 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.470 - 1.870 |
| R-factor | 0.2119 |
| Rwork | 0.209 |
| R-free | 0.27240 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.444 |
| 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] | 40.440 | 40.440 | 1.920 |
| High resolution limit [Å] | 1.870 | 8.360 | 1.870 |
| Rmerge | 0.106 | 0.047 | 2.796 |
| Rmeas | 0.111 | 0.049 | 2.910 |
| Rpim | 0.031 | 0.015 | 0.798 |
| Total number of observations | 215463 | 2583 | 15987 |
| Number of reflections | 17026 | ||
| <I/σ(I)> | 13 | 39.3 | 1.2 |
| Completeness [%] | 99.4 | 99.3 | 99 |
| Redundancy | 12.7 | 10.4 | 13.1 |
| CC(1/2) | 0.999 | 0.999 | 0.700 |
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 |
