4TQI
Human transthyretin (TTR) complexed with 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid in a dual binding mode
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-11-20 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9801 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 43.250, 86.370, 63.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.720 - 1.250 |
R-factor | 0.174 |
Rwork | 0.173 |
R-free | 0.20800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3gs0 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.060 |
Data scaling software | XDS |
Refinement software | PHENIX ((PHENIX.REFINE: 1.8.4_1496)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.200 | 1.320 |
High resolution limit [Å] | 1.250 | 1.250 |
Rmerge | 0.151 | |
Number of reflections | 63728 | |
<I/σ(I)> | 11.11 | 1.64 |
Completeness [%] | 95.7 | 91.5 |
Redundancy | 8.04 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.7 | 293 | protein: TTR 10 mg/ml + ligand 0.66 milli-M in 0.1 M NaCl, 0.05 M Na acetate, pH 5.5. Precipitant: 70% (30% PEG-4K, 0.2 M imidazole malate, pH 6.0) and 30% (12% MPEG-5K, 0.1 M sodium acetate, pH 5.5). Cryoprotectant: 40% (25 % diethylene glycol, 12.5 % MPD, 37.5 % 2,3-butanediol, 12.5 % 1,4-dioxane), 10% PEG 10K, 0.1 M (mixed sodium propionate, sodium cacodylate, Bis-Tris-propane) (65% component A pH 4; 35% B pH 9.5) |