4IK6
Crystal structure of human transthyretin in complex with lumiracoxib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-09-16 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.42500 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 41.860, 83.220, 62.850 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.510 - 2.000 |
| R-factor | 0.1946 |
| Rwork | 0.192 |
| R-free | 0.23810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.464 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 83.333 | 21.703 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.060 | 0.027 | 0.328 |
| Rmeas | 0.033 | 0.390 | |
| Rpim | 0.018 | 0.210 | |
| Total number of observations | 1621 | 7262 | |
| Number of reflections | 15410 | ||
| <I/σ(I)> | 18.7 | 48.7 | 3.1 |
| Completeness [%] | 99.8 | 95.4 | 99.9 |
| Redundancy | 3.3 | 3.1 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.2M Calcium chloride, 0.1M HEPES sodium pH 7.5, 28% v/v Polyethylene glycol 400, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
