5U4A
Wild-type Transthyretin in complex with 5-[(1E)-2-(2-Chloro-4-boronic acid)ethenyl]-1,3-benzenediol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2015-08-23 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 0.97857 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 42.822, 84.928, 64.190 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.500 - 1.900 |
R-factor | 0.228 |
Rwork | 0.223 |
R-free | 0.27600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qgb |
RMSD bond length | 0.007 |
RMSD bond angle | 1.033 |
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] | 35.500 | 50.000 | 1.930 |
High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
Rmerge | 0.089 | 0.057 | 0.732 |
Number of reflections | 19212 | 936 | |
<I/σ(I)> | 9.5 | ||
Completeness [%] | 99.8 | 97.6 | 100 |
Redundancy | 7.2 | 6.4 | 7.2 |
CC(1/2) | 0.997 | 0.848 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 1.3 M Sodium Citrate, 3.0% Glycerol |