7WMG
A novel chemical derivative(52) of THRB agonist
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-22 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 107.571, 107.571, 57.897 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.110 - 2.930 |
| R-factor | 0.2439 |
| Rwork | 0.241 |
| R-free | 0.29840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6kkb |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.185 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.980 |
| High resolution limit [Å] | 2.930 | 7.940 | 2.930 |
| Rmerge | 0.082 | 0.054 | 1.142 |
| Rmeas | 0.086 | 0.057 | 1.188 |
| Rpim | 0.027 | 0.019 | 0.324 |
| Total number of observations | 92179 | ||
| Number of reflections | 7765 | 456 | 376 |
| <I/σ(I)> | 7.6 | ||
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 11.9 | 9 | 13.2 |
| CC(1/2) | 0.998 | 0.772 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M sodium formate pH 7.0 and 20% w/v polyethylene glycol 3,350. |
