7WMO
A novel chemical derivative(92) 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 | 106.558, 106.558, 56.681 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.700 - 2.560 |
| R-factor | 0.2162 |
| Rwork | 0.215 |
| R-free | 0.24070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6kkb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.380 |
| 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 | 2.600 |
| High resolution limit [Å] | 2.560 | 6.940 | 2.560 |
| Rmerge | 0.140 | 0.099 | 1.406 |
| Rmeas | 0.146 | 0.105 | 1.476 |
| Rpim | 0.042 | 0.032 | 0.444 |
| Total number of observations | 133984 | ||
| Number of reflections | 11022 | 639 | 537 |
| <I/σ(I)> | 5.8 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 12.2 | 10.4 | 10.6 |
| CC(1/2) | 0.991 | 0.658 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M sodium malonate pH 6.0 and 20% w/v Polyethylene glycol 3,350 |
