5QS2
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z291279160
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 | 60.290, 60.290, 110.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.930 - 1.680 |
R-factor | 0.2225 |
Rwork | 0.221 |
R-free | 0.24390 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6f58 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.638 |
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] | 55.010 | 55.010 | 1.720 |
High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
Rmerge | 0.111 | 0.062 | 2.464 |
Rmeas | 0.116 | 0.066 | 2.571 |
Rpim | 0.033 | 0.021 | 0.729 |
Total number of observations | 303629 | 3495 | 21242 |
Number of reflections | 23883 | ||
<I/σ(I)> | 12.6 | 35.4 | 1.1 |
Completeness [%] | 99.8 | 99.8 | 99.5 |
Redundancy | 12.7 | 10.2 | 12.3 |
CC(1/2) | 0.997 | 0.994 | 0.647 |
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 |