5QSH
PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434868
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 | 2018-12-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | H 3 2 |
Unit cell lengths | 99.380, 99.380, 99.290 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.690 - 1.900 |
R-factor | 0.194 |
Rwork | 0.191 |
R-free | 0.25340 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6f58 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.468 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.3) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.990 | 42.990 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.113 | 0.039 | 1.654 |
Rmeas | 0.119 | 0.041 | 1.743 |
Rpim | 0.038 | 0.013 | 0.546 |
Total number of observations | 157965 | 1871 | 12059 |
Number of reflections | 16263 | ||
<I/σ(I)> | 11.8 | 49.2 | 1.2 |
Completeness [%] | 100.0 | 99.3 | 100 |
Redundancy | 9.7 | 9.1 | 10.1 |
CC(1/2) | 0.999 | 0.999 | 0.628 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 0.1 M SPG pH 7.0, 30 % PEG 1000 |