5QRQ
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z645232558
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 | 59.891, 59.891, 109.911 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.890 - 2.100 |
| R-factor | 0.2201 |
| Rwork | 0.217 |
| R-free | 0.27670 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.459 |
| 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] | 109.880 | 109.880 | 2.150 |
| High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
| Rmerge | 0.388 | 0.073 | 4.547 |
| Rmeas | 0.405 | 0.078 | 4.733 |
| Rpim | 0.114 | 0.025 | 1.305 |
| Total number of observations | 154083 | 1942 | 11584 |
| Number of reflections | 12358 | ||
| <I/σ(I)> | 5.8 | 16.1 | 1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 12.5 | 10.2 | 13 |
| CC(1/2) | 0.993 | 0.997 | 0.639 |
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 |
