7WMN
A novel chemical derivative(89) 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 | 2021-05-09 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 106.234, 106.234, 56.866 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.550 - 2.570 |
| R-factor | 0.2175 |
| Rwork | 0.215 |
| R-free | 0.26100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6kkb |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.457 |
| 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 | 2.610 |
| High resolution limit [Å] | 2.570 | 6.970 | 2.570 |
| Rmerge | 0.096 | 0.071 | 1.482 |
| Rmeas | 0.101 | 0.075 | 1.551 |
| Rpim | 0.030 | 0.024 | 0.453 |
| Total number of observations | 132453 | ||
| Number of reflections | 10838 | 624 | 532 |
| <I/σ(I)> | 7.6 | ||
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 12.2 | 9.9 | 11.6 |
| CC(1/2) | 0.996 | 0.609 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M MgSO4 and 12% PEG 6000. |
