5QS3
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z198195770
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 | 2018-07-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 59.962, 59.962, 110.408 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.750 - 1.710 |
| R-factor | 0.2256 |
| Rwork | 0.224 |
| R-free | 0.26810 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.546 |
| 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] | 55.200 | 55.200 | 1.750 |
| High resolution limit [Å] | 1.710 | 7.650 | 1.710 |
| Rmerge | 0.104 | 0.049 | 3.204 |
| Rmeas | 0.108 | 0.051 | 3.339 |
| Rpim | 0.031 | 0.015 | 0.928 |
| Total number of observations | 283773 | 3446 | 20368 |
| Number of reflections | 22411 | ||
| <I/σ(I)> | 11.7 | 37.1 | 1.1 |
| Completeness [%] | 99.6 | 99.7 | 98.9 |
| Redundancy | 12.7 | 10.6 | 12.7 |
| CC(1/2) | 0.998 | 0.999 | 0.530 |
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 |
