7WML
A novel chemical derivative(85) 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 | 107.810, 107.810, 57.510 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.260 - 2.670 |
| R-factor | 0.2205 |
| Rwork | 0.219 |
| R-free | 0.24510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6kkb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.517 |
| 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 | 2.710 |
| High resolution limit [Å] | 2.660 | 7.210 | 2.660 |
| Rmerge | 0.064 | 0.038 | 1.941 |
| Rmeas | 0.067 | 0.040 | 2.031 |
| Rpim | 0.020 | 0.012 | 0.589 |
| Total number of observations | 127983 | ||
| Number of reflections | 10251 | 586 | 500 |
| <I/σ(I)> | 6.3 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 12.5 | 10.5 | 12.5 |
| CC(1/2) | 0.999 | 0.895 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M MgSO4 and 12% PEG 6000. |
