3IPE
Human Transthyretin (TTR) complexed with a palindromic bivalent amyloid inhibitor (7 carbon linker).
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-09-29 |
Detector | ADSC |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 43.241, 84.876, 63.390 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.260 - 1.400 |
R-factor | 0.176 |
Rwork | 0.175 |
R-free | 0.19600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2rox |
RMSD bond length | 0.010 |
RMSD bond angle | 1.382 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.000 | 1.480 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.062 | |
Number of reflections | 45900 | |
<I/σ(I)> | 16.5 | |
Completeness [%] | 98.1 | 90.3 |
Redundancy | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 4.5 | 298 | 25- 32% v/v PEG550-monomethyl ether, 70 mM NaAc buffer pH 4-5 and 100 mM NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 298K |