5QRG
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z275151340
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 | 59.740, 59.740, 110.350 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.740 - 1.950 |
R-factor | 0.2211 |
Rwork | 0.218 |
R-free | 0.28140 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6f58 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.554 |
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] | 59.740 | 59.740 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.157 | 0.060 | 2.485 |
Rmeas | 0.164 | 0.063 | 2.583 |
Rpim | 0.047 | 0.020 | 0.701 |
Total number of observations | 188761 | 2284 | 14488 |
Number of reflections | 15203 | ||
<I/σ(I)> | 10.5 | 30.8 | 1.3 |
Completeness [%] | 99.6 | 99.7 | 99.5 |
Redundancy | 12.4 | 10.2 | 13.2 |
CC(1/2) | 0.997 | 0.997 | 0.689 |
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 |