5QRY
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z2856434890
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 | 2018-07-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 60.095, 60.095, 110.247 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.820 - 1.580 |
R-factor | 0.2261 |
Rwork | 0.225 |
R-free | 0.25220 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6f58 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.876 |
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] | 52.780 | 52.780 | 1.620 |
High resolution limit [Å] | 1.580 | 7.070 | 1.580 |
Rmerge | 0.067 | 0.046 | 1.653 |
Rmeas | 0.070 | 0.048 | 1.752 |
Rpim | 0.020 | 0.015 | 0.573 |
Total number of observations | 335288 | 4096 | 19133 |
Number of reflections | 28526 | ||
<I/σ(I)> | 17.9 | 48.7 | 1.1 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 11.8 | 10.1 | 9.3 |
CC(1/2) | 0.999 | 0.997 | 0.756 |
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 |