5QRF
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z373768900
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 | 60.060, 60.060, 110.250 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.650 - 2.030 |
| R-factor | 0.2126 |
| Rwork | 0.210 |
| R-free | 0.27560 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6f58 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.506 |
| 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] | 40.610 | 40.610 | 2.080 |
| High resolution limit [Å] | 2.030 | 9.080 | 2.030 |
| Rmerge | 0.126 | 0.041 | 1.750 |
| Rmeas | 0.132 | 0.044 | 1.822 |
| Rpim | 0.037 | 0.014 | 0.504 |
| Total number of observations | 171699 | 2002 | 12723 |
| Number of reflections | 13712 | ||
| <I/σ(I)> | 12.9 | 42.4 | 1.4 |
| Completeness [%] | 100.0 | 99.2 | 99.9 |
| Redundancy | 12.5 | 9.9 | 12.9 |
| CC(1/2) | 0.999 | 0.998 | 0.803 |
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 |
