7WLX
A novel chemical derivative(53) 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 | 105.898, 105.898, 57.105 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.400 - 2.390 |
| R-factor | 0.223 |
| Rwork | 0.221 |
| R-free | 0.26970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6kkb |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.394 |
| 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 | 2.430 |
| High resolution limit [Å] | 2.390 | 6.480 | 2.390 |
| Rmerge | 0.041 | 0.035 | 0.477 |
| Rmeas | 0.043 | 0.037 | 0.498 |
| Rpim | 0.013 | 0.011 | 0.140 |
| Total number of observations | 167276 | ||
| Number of reflections | 13381 | 766 | 643 |
| <I/σ(I)> | 14.1 | ||
| Completeness [%] | 100.0 | 99.9 | 99.7 |
| Redundancy | 12.5 | 10.4 | 12.3 |
| CC(1/2) | 0.999 | 0.959 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2% v/v tacsimate pH 5.0, 0.1 M sodium citrate tribasic dihydrate pH 5.6 and 16% w/v polyethylene glycol 3,350. |
