5QRZ
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1998104358
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 | 59.880, 59.880, 109.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.960 - 1.960 |
R-factor | 0.2082 |
Rwork | 0.205 |
R-free | 0.27290 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6f58 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.480 |
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] | 29.940 | 29.940 | 2.010 |
High resolution limit [Å] | 1.960 | 8.770 | 1.960 |
Rmerge | 0.100 | 0.045 | 2.016 |
Rmeas | 0.104 | 0.047 | 2.098 |
Rpim | 0.029 | 0.014 | 0.576 |
Total number of observations | 189508 | 2230 | 14279 |
Number of reflections | 15040 | ||
<I/σ(I)> | 13.9 | 43.9 | 1.3 |
Completeness [%] | 99.8 | 97.9 | 99.5 |
Redundancy | 12.6 | 10.4 | 13.1 |
CC(1/2) | 0.999 | 0.998 | 0.787 |
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 |