7WMJ
A novel chemical derivative(71) of THRB agonist
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-05-09 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 105.742, 105.742, 56.764 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.720 - 2.810 |
| R-factor | 0.2292 |
| Rwork | 0.227 |
| R-free | 0.27380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6kkb |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.216 |
| 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 | 2.860 |
| High resolution limit [Å] | 2.810 | 7.620 | 2.810 |
| Rmerge | 0.129 | 0.067 | 1.347 |
| Rmeas | 0.135 | 0.071 | 1.417 |
| Rpim | 0.039 | 0.023 | 0.433 |
| Total number of observations | 99739 | ||
| Number of reflections | 8285 | 479 | 417 |
| <I/σ(I)> | 5 | ||
| Completeness [%] | 99.9 | 99 | 100 |
| Redundancy | 12 | 10.3 | 9.9 |
| CC(1/2) | 0.985 | 0.685 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 25% v/v ethylene glycol. |
