8C85
Crystal structure of human transthyretin in complex with 3-O-methyltolcapone analogue 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-03 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.885 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 42.059, 84.862, 64.275 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.680 - 1.190 |
R-factor | 0.1434 |
Rwork | 0.142 |
R-free | 0.16790 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.020 |
RMSD bond angle | 1.669 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.060 | 1.210 |
High resolution limit [Å] | 1.190 | 1.190 |
Rmerge | 0.067 | 1.205 |
Rpim | 0.028 | 0.533 |
Number of reflections | 74428 | 3634 |
<I/σ(I)> | 11.5 | 1.5 |
Completeness [%] | 99.9 | 100 |
Redundancy | 7.1 | 6.8 |
CC(1/2) | 0.999 | 0.520 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 0.2 M calcium acetate hydrate, 0.1 M Tris 7.5, and 25% w/v PEG 2000 MME |