6SUG
Crystal structure of transthyretin in complex with 3-deoxytolcapone, a tolcapone analogue
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-06-22 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.873 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 43.012, 85.559, 64.529 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.790 - 1.210 |
R-factor | 0.1481 |
Rwork | 0.147 |
R-free | 0.17040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5aks |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 64.529 | 1.230 |
High resolution limit [Å] | 1.210 | 1.210 |
Rpim | 0.026 | 0.540 |
Number of reflections | 72459 | 3396 |
<I/σ(I)> | 15.6 | 1.7 |
Completeness [%] | 98.8 | |
Redundancy | 6.2 | |
CC(1/2) | 0.998 | 0.518 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 2.2 M ammonium sulfate, 0.1M KCl, 30 mM sodium phosphate, pH 7.0 |