5QRR
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z31720228
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 | 59.924, 59.924, 109.985 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.920 - 1.690 |
| R-factor | 0.2254 |
| Rwork | 0.223 |
| R-free | 0.27210 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.620 |
| 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] | 109.990 | 109.990 | 1.730 |
| High resolution limit [Å] | 1.690 | 7.560 | 1.690 |
| Rmerge | 0.152 | 0.082 | 2.811 |
| Rmeas | 0.159 | 0.087 | 2.936 |
| Rpim | 0.045 | 0.027 | 0.836 |
| Total number of observations | 291636 | 3528 | 20285 |
| Number of reflections | 23241 | ||
| <I/σ(I)> | 8.7 | 21.5 | 1.2 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 12.5 | 10.5 | 12.1 |
| CC(1/2) | 0.993 | 0.982 | 0.782 |
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 |
