5U4G
Wild-type Transthyretin in complex with 2-Boronic Acid-1-[(1E)-2-(3-boronic acid)ethenyl]-4-chlorobenzene
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-02-27 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 43.019, 85.118, 64.023 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.500 - 1.800 |
R-factor | 0.191 |
Rwork | 0.188 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qgb |
RMSD bond length | 0.009 |
RMSD bond angle | 1.207 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (phenix.refine: 1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
Rmerge | 0.053 | 0.021 | 0.477 |
Number of reflections | 22450 | ||
<I/σ(I)> | 9.3 | ||
Completeness [%] | 99.7 | 98.2 | 99.4 |
Redundancy | 7.3 | 6.6 | 7.3 |
CC(1/2) | 1.000 | 0.917 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 1.3 M Sodium Citrate, 3.0% Glycerol |