7YCQ
Crystal structure of human transthyretin variant A97S complexed with Diflunisal
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13B1 |
Synchrotron site | NSRRC |
Beamline | BL13B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 86.114, 42.228, 64.075 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.260 - 1.990 |
R-factor | 0.1842 |
Rwork | 0.182 |
R-free | 0.22210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qgb |
RMSD bond length | 0.008 |
RMSD bond angle | 1.043 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX (1.18.2_3874) |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.060 |
High resolution limit [Å] | 1.989 | 1.990 |
Rmerge | 0.055 | 0.398 |
Rmeas | 0.061 | 0.445 |
Rpim | 0.024 | 0.195 |
Number of reflections | 16347 | 1581 |
<I/σ(I)> | 28.2682926829268 | 3.50819672131148 |
Completeness [%] | 99.0 | 98 |
Redundancy | 6.2 | |
CC(1/2) | 0.941 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 1.5 M Ammonium Sulfate, 0.01M citrate buffer; soaked with 800 micromolar Dilfunisal |