7WMH
A novel chemical derivative(56) 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 | 106.408, 106.408, 57.388 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.670 - 1.970 |
| R-factor | 0.235 |
| Rwork | 0.234 |
| R-free | 0.25280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6kkb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.493 |
| 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 | 2.000 |
| High resolution limit [Å] | 1.970 | 5.350 | 1.970 |
| Rmerge | 0.050 | 0.049 | 0.669 |
| Rmeas | 0.053 | 0.052 | 0.698 |
| Rpim | 0.015 | 0.016 | 0.195 |
| Total number of observations | 303834 | ||
| Number of reflections | 23869 | 1342 | 1160 |
| <I/σ(I)> | 10.2 | ||
| Completeness [%] | 99.9 | 99.9 | 98.9 |
| Redundancy | 12.7 | 11.5 | 12.5 |
| CC(1/2) | 0.998 | 0.917 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M MgSO4 and 5% PEG 8000 |
