4TQP
Human transthyretin (TTR) complexed with (R)-3-(9H-fluoren-9-ylideneaminooxy)-2-methyl-N-(methylsulfonyl) propionamide in a dual binding mode
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-01-30 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.87006 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 43.121, 86.081, 63.473 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.090 - 1.580 |
R-factor | 0.14441 |
Rwork | 0.141 |
R-free | 0.19761 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tqi |
RMSD bond length | 0.023 |
RMSD bond angle | 2.150 |
Data scaling software | XDS |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.100 | 1.640 |
High resolution limit [Å] | 1.580 | 1.580 |
Rmerge | 0.125 | |
Number of reflections | 33100 | |
<I/σ(I)> | 14.12 | 1.87 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 9.19 | 9.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.7 | 293 | Protein: 5 mg/ml in 0.05 M NaCl, 0.05 M sodium acetate, pH 5.5. Precipitant: 60% (30% PEG-4K, 0.2 M imidazole malate, pH 6.0) and 40% (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), 12.5% MPEG 5K, 25% MPEG 550, 0.1 M (sodium propionate, sodium cacodylate, Bis-Tris-propane: 50% component A pH 4; 50% B pH 9.5) with 1 milli-M ligand. |